(E)-3-(1,3-benzodioxol-5-ylamino)-N-benzyl-2-cyanoprop-2-enamide

C18H15N3O3 — CID 7459698

IUPAC(E)-3-(1,3-benzodioxol-5-ylamino)-N-benzyl-2-cyanoprop-2-enamide
SMILESN#C/C(=C\Nc1ccc2c(c1)OCO2)C(=O)NCc1ccccc1
InChIInChI=1S/C18H15N3O3/c19-9-14(18(22)21-10-13-4-2-1-3-5-13)11-20-15-6-7-16-17(8-15)24-12-23-16/h1-8,11,20H,10,12H2,(H,21,22)/b14-11+
InChIKeyQIRDSQIXKOHNRU-SDNWHVSQSA-N
MW321.34 g/mol
LogP2.55
Rot. Bonds5

About (E)-3-(1,3-benzodioxol-5-ylamino)-N-benzyl-2-cyanoprop-2-enamide

(E)-3-(1,3-benzodioxol-5-ylamino)-N-benzyl-2-cyanoprop-2-enamide (PubChem CID 7459698) has the molecular formula C18H15N3O3 and a molecular weight of 321.34 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-ylamino)-N-benzyl-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-ylamino)-N-benzyl-2-cyanoprop-2-enamide
PubChem CID7459698
Molecular FormulaC18H15N3O3
Molecular Weight321.34 g/mol
Exact Mass321.11
IUPAC Name(E)-3-(1,3-benzodioxol-5-ylamino)-N-benzyl-2-cyanoprop-2-enamide
SMILESN#C/C(=C\Nc1ccc2c(c1)OCO2)C(=O)NCc1ccccc1
InChIInChI=1S/C18H15N3O3/c19-9-14(18(22)21-10-13-4-2-1-3-5-13)11-20-15-6-7-16-17(8-15)24-12-23-16/h1-8,11,20H,10,12H2,(H,21,22)/b14-11+
InChIKeyQIRDSQIXKOHNRU-SDNWHVSQSA-N
XLogP2.55
TPSA83.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[3-(dimethylamino)anilino]prop-2-enamide
CID 108841578
(Z)-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-butylanilino)-2-cyanoprop-2-enamide
CID 108841384
(Z)-N-benzyl-2-cyano-3-(4-hydroxyanilino)prop-2-enamide
CID 108842121
(Z)-N-benzyl-2-cyano-3-(3-hydroxyanilino)prop-2-enamide
CID 108842100
(Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-(3,4-diethoxyanilino)prop-2-enamide
CID 108841493
(Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-(1H-indazol-6-ylamino)prop-2-enamide
CID 108841591
(E)-N-benzyl-3-(6-chloro-1,3-benzodioxol-5-yl)-2-cyanoprop-2-enamide
CID 6031391
(Z)-3-(3-acetylanilino)-N-benzyl-2-cyanoprop-2-enamide
CID 108842189
(Z)-3-[[3-(aminomethyl)phenyl]methylamino]-N-(1,3-benzodioxol-5-ylmethyl)-2-cyanoprop-2-enamide
CID 108841488
(Z)-3-(1,3-benzodioxol-5-ylamino)-2-cyano-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108839027
(Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-(pyridin-3-ylmethylamino)prop-2-enamide
CID 108841409
(E)-N-benzyl-2-cyano-3-(3-methoxyanilino)prop-2-enamide
CID 7459691

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-ylamino)-N-benzyl-2-cyanoprop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-ylamino)-N-benzyl-2-cyanoprop-2-enamide (CID 7459698) is (E)-3-(1,3-benzodioxol-5-ylamino)-N-benzyl-2-cyanoprop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-ylamino)-N-benzyl-2-cyanoprop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-ylamino)-N-benzyl-2-cyanoprop-2-enamide is N#C/C(=C\Nc1ccc2c(c1)OCO2)C(=O)NCc1ccccc1.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-ylamino)-N-benzyl-2-cyanoprop-2-enamide?
The InChIKey is QIRDSQIXKOHNRU-SDNWHVSQSA-N. The full InChI is InChI=1S/C18H15N3O3/c19-9-14(18(22)21-10-13-4-2-1-3-5-13)11-20-15-6-7-16-17(8-15)24-12-23-16/h1-8,11,20H,10,12H2,(H,21,22)/b14-11+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-ylamino)-N-benzyl-2-cyanoprop-2-enamide?
(E)-3-(1,3-benzodioxol-5-ylamino)-N-benzyl-2-cyanoprop-2-enamide has a molecular weight of 321.34 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-5-ylamino)-N-benzyl-2-cyanoprop-2-enamide is sourced from PubChem (CID 7459698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).