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

C114H108N12O36 — CID 159917203

IUPACN,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
SMILESO=C(CCC(=O)NCCc1ccc2c(c1)OCO2)NCCc1ccc2c(c1)OCO2.O=C(CCC(=O)NCc1ccc2c(c1)OCO2)NCc1ccc2c(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/C22H24N2O6.2C20H20N2O6.2C18H16N2O6.C16H12N2O6/c25-21(23-9-7-15-1-3-17-19(11-15)29-13-27-17)5-6-22(26)24-10-8-16-2-4-18-20(12-16)30-14-28-18;23-19(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;23-19(21-9-13-1-3-15-17(7-13)27-11-25-15)5-6-20(24)22-10-14-2-4-16-18(8-14)28-12-26-16;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;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/h1-4,11-12H,5-10,13-14H2,(H,23,25)(H,24,26);1-4,9-10H,5-8,11-12H2,(H,21,23)(H,22,24);1-4,7-8H,5-6,9-12H2,(H,21,23)(H,22,24);1-6H,7-10H2,(H,19,21)(H,20,22);1-4,7-8H,5-6,9-10H2,(H,19,21)(H,20,22);1-6H,7-8H2,(H,17,19)(H,18,20)
InChIKeyNXXXNDFBICJGNY-UHFFFAOYSA-N
MW2222.17 g/mol
LogP10.26
Rot. Bonds33

About 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

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 (PubChem CID 159917203) has the molecular formula C114H108N12O36 and a molecular weight of 2222.17 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN,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
PubChem CID159917203
Molecular FormulaC114H108N12O36
Molecular Weight2222.17 g/mol
Exact Mass2220.70
IUPAC NameN,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
SMILESO=C(CCC(=O)NCCc1ccc2c(c1)OCO2)NCCc1ccc2c(c1)OCO2.O=C(CCC(=O)NCc1ccc2c(c1)OCO2)NCc1ccc2c(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/C22H24N2O6.2C20H20N2O6.2C18H16N2O6.C16H12N2O6/c25-21(23-9-7-15-1-3-17-19(11-15)29-13-27-17)5-6-22(26)24-10-8-16-2-4-18-20(12-16)30-14-28-18;23-19(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;23-19(21-9-13-1-3-15-17(7-13)27-11-25-15)5-6-20(24)22-10-14-2-4-16-18(8-14)28-12-26-16;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;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/h1-4,11-12H,5-10,13-14H2,(H,23,25)(H,24,26);1-4,9-10H,5-8,11-12H2,(H,21,23)(H,22,24);1-4,7-8H,5-6,9-12H2,(H,21,23)(H,22,24);1-6H,7-10H2,(H,19,21)(H,20,22);1-4,7-8H,5-6,9-10H2,(H,19,21)(H,20,22);1-6H,7-8H2,(H,17,19)(H,18,20)
InChIKeyNXXXNDFBICJGNY-UHFFFAOYSA-N
XLogP10.26
TPSA570.72 Ų
H-Bond Donors12
H-Bond Acceptors36
Rotatable Bonds33
Heavy Atoms162
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002222.17
LogP ≤ 510.26
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

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

Analyze 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 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
(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
N'-(1,3-benzodioxol-5-ylmethyl)-N-[2-(4-hydroxyphenyl)ethyl]oxamide
CID 108502994
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
N-(1,3-benzodioxol-5-ylmethyl)-N'-(3-fluorophenyl)oxamide
CID 3136649
N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-carbamoylphenyl)oxamide
CID 7584983
N-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]-3-phenylpropanamide
CID 110370617
N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-methoxyphenyl)oxamide
CID 4037055
N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-cyanophenyl)oxamide
CID 108508533
4-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-2-oxobutanamide
CID 58348844

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(CCC(=O)NCCc1ccc2c(c1)OCO2)NCCc1ccc2c(c1)OCO2.O=C(CCC(=O)NCc1ccc2c(c1)OCO2)NCc1ccc2c(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 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?
The InChIKey is NXXXNDFBICJGNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O6.2C20H20N2O6.2C18H16N2O6.C16H12N2O6/c25-21(23-9-7-15-1-3-17-19(11-15)29-13-27-17)5-6-22(26)24-10-8-16-2-4-18-20(12-16)30-14-28-18;23-19(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;23-19(21-9-13-1-3-15-17(7-13)27-11-25-15)5-6-20(24)22-10-14-2-4-16-18(8-14)28-12-26-16;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;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/h1-4,11-12H,5-10,13-14H2,(H,23,25)(H,24,26);1-4,9-10H,5-8,11-12H2,(H,21,23)(H,22,24);1-4,7-8H,5-6,9-12H2,(H,21,23)(H,22,24);1-6H,7-10H2,(H,19,21)(H,20,22);1-4,7-8H,5-6,9-10H2,(H,19,21)(H,20,22);1-6H,7-8H2,(H,17,19)(H,18,20).
What are the key properties of 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?
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 has a molecular weight of 2222.17 g/mol, XLogP of 10.26, 33 rotatable bonds, 12 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159917203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).