(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(1,3-benzodioxol-5-yl)ethyl]prop-2-enamide;(E)-3-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)prop-2-enamide;N,N'-bis(1,3-benzodioxol-5-yl)butanediamide;N,N'-bis[2-(1,3-benzodioxol-5-yl)ethyl]oxamide;N,N'-bis(1,3-benzodioxol-5-ylmethyl)oxamide;N,N'-bis(1,3-benzodioxol-5-yl)oxamide;(E)-N,3-bis(1,3-benzodioxol-5-yl)prop-2-enamide

C126H109N11O39 — CID 158171231

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(1,3-benzodioxol-5-yl)ethyl]prop-2-enamide;(E)-3-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)prop-2-enamide;N,N'-bis(1,3-benzodioxol-5-yl)butanediamide;N,N'-bis[2-(1,3-benzodioxol-5-yl)ethyl]oxamide;N,N'-bis(1,3-benzodioxol-5-ylmethyl)oxamide;N,N'-bis(1,3-benzodioxol-5-yl)oxamide;(E)-N,3-bis(1,3-benzodioxol-5-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)NCCc1ccc2c(c1)OCO2.O=C(/C=C/c1ccc2c(c1)OCO2)NCc1ccc2c(c1)OCO2.O=C(/C=C/c1ccc2c(c1)OCO2)Nc1ccc2c(c1)OCO2.O=C(CCC(=O)Nc1ccc2c(c1)OCO2)Nc1ccc2c(c1)OCO2.O=C(NCCc1ccc2c(c1)OCO2)C(=O)NCCc1ccc2c(c1)OCO2.O=C(NCc1ccc2c(c1)OCO2)C(=O)NCc1ccc2c(c1)OCO2.O=C(Nc1ccc2c(c1)OCO2)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C20H20N2O6.C19H17NO5.2C18H16N2O6.C18H15NO5.C17H13NO5.C16H12N2O6/c23-19(21-7-5-13-1-3-15-17(9-13)27-11-25-15)20(24)22-8-6-14-2-4-16-18(10-14)28-12-26-16;21-19(6-3-13-1-4-15-17(9-13)24-11-22-15)20-8-7-14-2-5-16-18(10-14)25-12-23-16;21-17(19-7-11-1-3-13-15(5-11)25-9-23-13)18(22)20-8-12-2-4-14-16(6-12)26-10-24-14;21-17(19-11-1-3-13-15(7-11)25-9-23-13)5-6-18(22)20-12-2-4-14-16(8-12)26-10-24-14;20-18(6-3-12-1-4-14-16(7-12)23-10-21-14)19-9-13-2-5-15-17(8-13)24-11-22-15;19-17(18-12-3-5-14-16(8-12)23-10-21-14)6-2-11-1-4-13-15(7-11)22-9-20-13;19-15(17-9-1-3-11-13(5-9)23-7-21-11)16(20)18-10-2-4-12-14(6-10)24-8-22-12/h1-4,9-10H,5-8,11-12H2,(H,21,23)(H,22,24);1-6,9-10H,7-8,11-12H2,(H,20,21);1-6H,7-10H2,(H,19,21)(H,20,22);1-4,7-8H,5-6,9-10H2,(H,19,21)(H,20,22);1-8H,9-11H2,(H,19,20);1-8H,9-10H2,(H,18,19);1-6H,7-8H2,(H,17,19)(H,18,20)/b;6-3+;;;6-3+;6-2+;
InChIKeyFXMAFFUTRLHSSN-WEZKGDDSSA-N
MW2401.30 g/mol
LogP14.25
Rot. Bonds29

About (E)-3-(1,3-benzodioxol-5-yl)-N-[2-(1,3-benzodioxol-5-yl)ethyl]prop-2-enamide;(E)-3-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)prop-2-enamide;N,N'-bis(1,3-benzodioxol-5-yl)butanediamide;N,N'-bis[2-(1,3-benzodioxol-5-yl)ethyl]oxamide;N,N'-bis(1,3-benzodioxol-5-ylmethyl)oxamide;N,N'-bis(1,3-benzodioxol-5-yl)oxamide;(E)-N,3-bis(1,3-benzodioxol-5-yl)prop-2-enamide

(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(1,3-benzodioxol-5-yl)ethyl]prop-2-enamide;(E)-3-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)prop-2-enamide;N,N'-bis(1,3-benzodioxol-5-yl)butanediamide;N,N'-bis[2-(1,3-benzodioxol-5-yl)ethyl]oxamide;N,N'-bis(1,3-benzodioxol-5-ylmethyl)oxamide;N,N'-bis(1,3-benzodioxol-5-yl)oxamide;(E)-N,3-bis(1,3-benzodioxol-5-yl)prop-2-enamide (PubChem CID 158171231) has the molecular formula C126H109N11O39 and a molecular weight of 2401.30 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-N-[2-(1,3-benzodioxol-5-yl)ethyl]prop-2-enamide;(E)-3-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)prop-2-enamide;N,N'-bis(1,3-benzodioxol-5-yl)butanediamide;N,N'-bis[2-(1,3-benzodioxol-5-yl)ethyl]oxamide;N,N'-bis(1,3-benzodioxol-5-ylmethyl)oxamide;N,N'-bis(1,3-benzodioxol-5-yl)oxamide;(E)-N,3-bis(1,3-benzodioxol-5-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(1,3-benzodioxol-5-yl)ethyl]prop-2-enamide;(E)-3-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)prop-2-enamide;N,N'-bis(1,3-benzodioxol-5-yl)butanediamide;N,N'-bis[2-(1,3-benzodioxol-5-yl)ethyl]oxamide;N,N'-bis(1,3-benzodioxol-5-ylmethyl)oxamide;N,N'-bis(1,3-benzodioxol-5-yl)oxamide;(E)-N,3-bis(1,3-benzodioxol-5-yl)prop-2-enamide
PubChem CID158171231
Molecular FormulaC126H109N11O39
Molecular Weight2401.30 g/mol
Exact Mass2399.69
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(1,3-benzodioxol-5-yl)ethyl]prop-2-enamide;(E)-3-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)prop-2-enamide;N,N'-bis(1,3-benzodioxol-5-yl)butanediamide;N,N'-bis[2-(1,3-benzodioxol-5-yl)ethyl]oxamide;N,N'-bis(1,3-benzodioxol-5-ylmethyl)oxamide;N,N'-bis(1,3-benzodioxol-5-yl)oxamide;(E)-N,3-bis(1,3-benzodioxol-5-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)NCCc1ccc2c(c1)OCO2.O=C(/C=C/c1ccc2c(c1)OCO2)NCc1ccc2c(c1)OCO2.O=C(/C=C/c1ccc2c(c1)OCO2)Nc1ccc2c(c1)OCO2.O=C(CCC(=O)Nc1ccc2c(c1)OCO2)Nc1ccc2c(c1)OCO2.O=C(NCCc1ccc2c(c1)OCO2)C(=O)NCCc1ccc2c(c1)OCO2.O=C(NCc1ccc2c(c1)OCO2)C(=O)NCc1ccc2c(c1)OCO2.O=C(Nc1ccc2c(c1)OCO2)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C20H20N2O6.C19H17NO5.2C18H16N2O6.C18H15NO5.C17H13NO5.C16H12N2O6/c23-19(21-7-5-13-1-3-15-17(9-13)27-11-25-15)20(24)22-8-6-14-2-4-16-18(10-14)28-12-26-16;21-19(6-3-13-1-4-15-17(9-13)24-11-22-15)20-8-7-14-2-5-16-18(10-14)25-12-23-16;21-17(19-7-11-1-3-13-15(5-11)25-9-23-13)18(22)20-8-12-2-4-14-16(6-12)26-10-24-14;21-17(19-11-1-3-13-15(7-11)25-9-23-13)5-6-18(22)20-12-2-4-14-16(8-12)26-10-24-14;20-18(6-3-12-1-4-14-16(7-12)23-10-21-14)19-9-13-2-5-15-17(8-13)24-11-22-15;19-17(18-12-3-5-14-16(8-12)23-10-21-14)6-2-11-1-4-13-15(7-11)22-9-20-13;19-15(17-9-1-3-11-13(5-9)23-7-21-11)16(20)18-10-2-4-12-14(6-10)24-8-22-12/h1-4,9-10H,5-8,11-12H2,(H,21,23)(H,22,24);1-6,9-10H,7-8,11-12H2,(H,20,21);1-6H,7-10H2,(H,19,21)(H,20,22);1-4,7-8H,5-6,9-10H2,(H,19,21)(H,20,22);1-8H,9-11H2,(H,19,20);1-8H,9-10H2,(H,18,19);1-6H,7-8H2,(H,17,19)(H,18,20)/b;6-3+;;;6-3+;6-2+;
InChIKeyFXMAFFUTRLHSSN-WEZKGDDSSA-N
XLogP14.25
TPSA578.54 Ų
H-Bond Donors11
H-Bond Acceptors39
Rotatable Bonds29
Heavy Atoms176
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002401.30
LogP ≤ 514.25
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1039

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-(1,3-benzodioxol-5-yl)-N-[2-(1,3-benzodioxol-5-yl)ethyl]prop-2-enamide;(E)-3-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)prop-2-enamide;N,N'-bis(1,3-benzodioxol-5-yl)butanediamide;N,N'-bis[2-(1,3-benzodioxol-5-yl)ethyl]oxamide;N,N'-bis(1,3-benzodioxol-5-ylmethyl)oxamide;N,N'-bis(1,3-benzodioxol-5-yl)oxamide;(E)-N,3-bis(1,3-benzodioxol-5-yl)prop-2-enamide with MolForge

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Related Compounds

(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(1,3-benzodioxol-5-yl)ethyl]prop-2-enamide;(E)-3-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)prop-2-enamide;N,N'-bis(1,3-benzodioxol-5-yl)butanediamide;N,N'-bis[2-(1,3-benzodioxol-5-yl)ethyl]oxamide;N,N'-bis(1,3-benzodioxol-5-ylmethyl)butanediamide;N,N'-bis(1,3-benzodioxol-5-ylmethyl)oxamide;N,N'-bis(1,3-benzodioxol-5-yl)oxamide
CID 161174219
N,N'-bis(1,3-benzodioxol-5-yl)butanediamide;N,N'-bis[2-(1,3-benzodioxol-5-yl)ethyl]butanediamide;N,N'-bis[2-(1,3-benzodioxol-5-yl)ethyl]oxamide;N,N'-bis(1,3-benzodioxol-5-ylmethyl)butanediamide;N,N'-bis(1,3-benzodioxol-5-ylmethyl)oxamide;N,N'-bis(1,3-benzodioxol-5-yl)oxamide
CID 159917203
N-(1,3-benzodioxol-5-ylmethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 74513874
(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(3,4-dihydroxyphenyl)ethyl]prop-2-enamide
CID 11336383
N-(1,3-benzodioxol-5-ylmethyl)-3-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 9314637
(E)-3-(1,3-benzodioxol-5-yl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]prop-2-enamide
CID 26594339
3-(1,3-benzodioxol-5-yl)-N-[2-(3-chlorophenyl)ethyl]prop-2-enamide
CID 896900
N'-(1,3-benzodioxol-5-ylmethyl)-N-[2-(4-hydroxyphenyl)ethyl]oxamide
CID 108502994
(E)-3-(1,3-benzodioxol-5-yl)-N-[8-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]octyl]prop-2-enamide
CID 6306583
N-(1,3-benzodioxol-5-ylmethyl)-N'-(3,4-difluorophenyl)oxamide
CID 18588725
N'-(1,3-benzodioxol-5-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide
CID 2291128
N'-(1,3-benzodioxol-5-yl)-N-[(4-ethylphenyl)methyl]oxamide
CID 2290813

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-[2-(1,3-benzodioxol-5-yl)ethyl]prop-2-enamide;(E)-3-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)prop-2-enamide;N,N'-bis(1,3-benzodioxol-5-yl)butanediamide;N,N'-bis[2-(1,3-benzodioxol-5-yl)ethyl]oxamide;N,N'-bis(1,3-benzodioxol-5-ylmethyl)oxamide;N,N'-bis(1,3-benzodioxol-5-yl)oxamide;(E)-N,3-bis(1,3-benzodioxol-5-yl)prop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-[2-(1,3-benzodioxol-5-yl)ethyl]prop-2-enamide;(E)-3-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)prop-2-enamide;N,N'-bis(1,3-benzodioxol-5-yl)butanediamide;N,N'-bis[2-(1,3-benzodioxol-5-yl)ethyl]oxamide;N,N'-bis(1,3-benzodioxol-5-ylmethyl)oxamide;N,N'-bis(1,3-benzodioxol-5-yl)oxamide;(E)-N,3-bis(1,3-benzodioxol-5-yl)prop-2-enamide (CID 158171231) is (E)-3-(1,3-benzodioxol-5-yl)-N-[2-(1,3-benzodioxol-5-yl)ethyl]prop-2-enamide;(E)-3-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)prop-2-enamide;N,N'-bis(1,3-benzodioxol-5-yl)butanediamide;N,N'-bis[2-(1,3-benzodioxol-5-yl)ethyl]oxamide;N,N'-bis(1,3-benzodioxol-5-ylmethyl)oxamide;N,N'-bis(1,3-benzodioxol-5-yl)oxamide;(E)-N,3-bis(1,3-benzodioxol-5-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-N-[2-(1,3-benzodioxol-5-yl)ethyl]prop-2-enamide;(E)-3-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)prop-2-enamide;N,N'-bis(1,3-benzodioxol-5-yl)butanediamide;N,N'-bis[2-(1,3-benzodioxol-5-yl)ethyl]oxamide;N,N'-bis(1,3-benzodioxol-5-ylmethyl)oxamide;N,N'-bis(1,3-benzodioxol-5-yl)oxamide;(E)-N,3-bis(1,3-benzodioxol-5-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-N-[2-(1,3-benzodioxol-5-yl)ethyl]prop-2-enamide;(E)-3-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)prop-2-enamide;N,N'-bis(1,3-benzodioxol-5-yl)butanediamide;N,N'-bis[2-(1,3-benzodioxol-5-yl)ethyl]oxamide;N,N'-bis(1,3-benzodioxol-5-ylmethyl)oxamide;N,N'-bis(1,3-benzodioxol-5-yl)oxamide;(E)-N,3-bis(1,3-benzodioxol-5-yl)prop-2-enamide is O=C(/C=C/c1ccc2c(c1)OCO2)NCCc1ccc2c(c1)OCO2.O=C(/C=C/c1ccc2c(c1)OCO2)NCc1ccc2c(c1)OCO2.O=C(/C=C/c1ccc2c(c1)OCO2)Nc1ccc2c(c1)OCO2.O=C(CCC(=O)Nc1ccc2c(c1)OCO2)Nc1ccc2c(c1)OCO2.O=C(NCCc1ccc2c(c1)OCO2)C(=O)NCCc1ccc2c(c1)OCO2.O=C(NCc1ccc2c(c1)OCO2)C(=O)NCc1ccc2c(c1)OCO2.O=C(Nc1ccc2c(c1)OCO2)C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-N-[2-(1,3-benzodioxol-5-yl)ethyl]prop-2-enamide;(E)-3-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)prop-2-enamide;N,N'-bis(1,3-benzodioxol-5-yl)butanediamide;N,N'-bis[2-(1,3-benzodioxol-5-yl)ethyl]oxamide;N,N'-bis(1,3-benzodioxol-5-ylmethyl)oxamide;N,N'-bis(1,3-benzodioxol-5-yl)oxamide;(E)-N,3-bis(1,3-benzodioxol-5-yl)prop-2-enamide?
The InChIKey is FXMAFFUTRLHSSN-WEZKGDDSSA-N. The full InChI is InChI=1S/C20H20N2O6.C19H17NO5.2C18H16N2O6.C18H15NO5.C17H13NO5.C16H12N2O6/c23-19(21-7-5-13-1-3-15-17(9-13)27-11-25-15)20(24)22-8-6-14-2-4-16-18(10-14)28-12-26-16;21-19(6-3-13-1-4-15-17(9-13)24-11-22-15)20-8-7-14-2-5-16-18(10-14)25-12-23-16;21-17(19-7-11-1-3-13-15(5-11)25-9-23-13)18(22)20-8-12-2-4-14-16(6-12)26-10-24-14;21-17(19-11-1-3-13-15(7-11)25-9-23-13)5-6-18(22)20-12-2-4-14-16(8-12)26-10-24-14;20-18(6-3-12-1-4-14-16(7-12)23-10-21-14)19-9-13-2-5-15-17(8-13)24-11-22-15;19-17(18-12-3-5-14-16(8-12)23-10-21-14)6-2-11-1-4-13-15(7-11)22-9-20-13;19-15(17-9-1-3-11-13(5-9)23-7-21-11)16(20)18-10-2-4-12-14(6-10)24-8-22-12/h1-4,9-10H,5-8,11-12H2,(H,21,23)(H,22,24);1-6,9-10H,7-8,11-12H2,(H,20,21);1-6H,7-10H2,(H,19,21)(H,20,22);1-4,7-8H,5-6,9-10H2,(H,19,21)(H,20,22);1-8H,9-11H2,(H,19,20);1-8H,9-10H2,(H,18,19);1-6H,7-8H2,(H,17,19)(H,18,20)/b;6-3+;;;6-3+;6-2+;.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-N-[2-(1,3-benzodioxol-5-yl)ethyl]prop-2-enamide;(E)-3-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)prop-2-enamide;N,N'-bis(1,3-benzodioxol-5-yl)butanediamide;N,N'-bis[2-(1,3-benzodioxol-5-yl)ethyl]oxamide;N,N'-bis(1,3-benzodioxol-5-ylmethyl)oxamide;N,N'-bis(1,3-benzodioxol-5-yl)oxamide;(E)-N,3-bis(1,3-benzodioxol-5-yl)prop-2-enamide?
(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(1,3-benzodioxol-5-yl)ethyl]prop-2-enamide;(E)-3-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)prop-2-enamide;N,N'-bis(1,3-benzodioxol-5-yl)butanediamide;N,N'-bis[2-(1,3-benzodioxol-5-yl)ethyl]oxamide;N,N'-bis(1,3-benzodioxol-5-ylmethyl)oxamide;N,N'-bis(1,3-benzodioxol-5-yl)oxamide;(E)-N,3-bis(1,3-benzodioxol-5-yl)prop-2-enamide has a molecular weight of 2401.30 g/mol, XLogP of 14.25, 29 rotatable bonds, 11 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-5-yl)-N-[2-(1,3-benzodioxol-5-yl)ethyl]prop-2-enamide;(E)-3-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)prop-2-enamide;N,N'-bis(1,3-benzodioxol-5-yl)butanediamide;N,N'-bis[2-(1,3-benzodioxol-5-yl)ethyl]oxamide;N,N'-bis(1,3-benzodioxol-5-ylmethyl)oxamide;N,N'-bis(1,3-benzodioxol-5-yl)oxamide;(E)-N,3-bis(1,3-benzodioxol-5-yl)prop-2-enamide is sourced from PubChem (CID 158171231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).