(Z)-N-(4-aminophenyl)-3-(1,3-benzodioxol-5-ylmethylamino)-2-cyanoprop-2-enamide

C18H16N4O3 — CID 108817982

IUPAC(Z)-N-(4-aminophenyl)-3-(1,3-benzodioxol-5-ylmethylamino)-2-cyanoprop-2-enamide
SMILESN#C/C(=C/NCc1ccc2c(c1)OCO2)C(=O)Nc1ccc(N)cc1
InChIInChI=1S/C18H16N4O3/c19-8-13(18(23)22-15-4-2-14(20)3-5-15)10-21-9-12-1-6-16-17(7-12)25-11-24-16/h1-7,10,21H,9,11,20H2,(H,22,23)/b13-10-
InChIKeyYMNHPCWVKRGMJI-RAXLEYEMSA-N
MW336.35 g/mol
LogP2.13
Rot. Bonds5

About (Z)-N-(4-aminophenyl)-3-(1,3-benzodioxol-5-ylmethylamino)-2-cyanoprop-2-enamide

(Z)-N-(4-aminophenyl)-3-(1,3-benzodioxol-5-ylmethylamino)-2-cyanoprop-2-enamide (PubChem CID 108817982) has the molecular formula C18H16N4O3 and a molecular weight of 336.35 g/mol. Its IUPAC name is (Z)-N-(4-aminophenyl)-3-(1,3-benzodioxol-5-ylmethylamino)-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(4-aminophenyl)-3-(1,3-benzodioxol-5-ylmethylamino)-2-cyanoprop-2-enamide
PubChem CID108817982
Molecular FormulaC18H16N4O3
Molecular Weight336.35 g/mol
Exact Mass336.12
IUPAC Name(Z)-N-(4-aminophenyl)-3-(1,3-benzodioxol-5-ylmethylamino)-2-cyanoprop-2-enamide
SMILESN#C/C(=C/NCc1ccc2c(c1)OCO2)C(=O)Nc1ccc(N)cc1
InChIInChI=1S/C18H16N4O3/c19-8-13(18(23)22-15-4-2-14(20)3-5-15)10-21-9-12-1-6-16-17(7-12)25-11-24-16/h1-7,10,21H,9,11,20H2,(H,22,23)/b13-10-
InChIKeyYMNHPCWVKRGMJI-RAXLEYEMSA-N
XLogP2.13
TPSA109.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-(1,3-benzodioxol-5-ylmethylamino)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 108827303
(Z)-N-(4-amino-2-chlorophenyl)-3-(1,3-benzodioxol-5-ylmethylamino)-2-cyanoprop-2-enamide
CID 108859341
(Z)-3-(1,3-benzodioxol-5-ylmethylamino)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 108826184
(Z)-3-(1,3-benzodioxol-5-ylmethylamino)-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 108853304
(Z)-N-(4-aminophenyl)-3-[(4-chlorophenyl)methylamino]-2-cyanoprop-2-enamide
CID 108817977
(Z)-3-(1,3-benzodioxol-5-ylmethylamino)-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide
CID 108825066
(Z)-3-[[3-(aminomethyl)phenyl]methylamino]-N-(1,3-benzodioxol-5-ylmethyl)-2-cyanoprop-2-enamide
CID 108841488
(Z)-3-(1,3-benzodioxol-5-ylmethylamino)-2-cyano-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide
CID 108822457
(Z)-N-(4-aminophenyl)-2-cyano-3-[(3-methoxyphenyl)methylamino]prop-2-enamide
CID 108818245
(Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-(pyridin-3-ylmethylamino)prop-2-enamide
CID 108841409
(E)-3-(1,3-benzodioxol-5-yl)-N-[4-[[(E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoyl]amino]phenyl]-2-cyanoprop-2-enamide
CID 139225054
(Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[2-(4-hydroxyphenyl)ethylamino]prop-2-enamide
CID 108841387

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(4-aminophenyl)-3-(1,3-benzodioxol-5-ylmethylamino)-2-cyanoprop-2-enamide?
The IUPAC name of (Z)-N-(4-aminophenyl)-3-(1,3-benzodioxol-5-ylmethylamino)-2-cyanoprop-2-enamide (CID 108817982) is (Z)-N-(4-aminophenyl)-3-(1,3-benzodioxol-5-ylmethylamino)-2-cyanoprop-2-enamide.
What is the SMILES notation for (Z)-N-(4-aminophenyl)-3-(1,3-benzodioxol-5-ylmethylamino)-2-cyanoprop-2-enamide?
The canonical SMILES for (Z)-N-(4-aminophenyl)-3-(1,3-benzodioxol-5-ylmethylamino)-2-cyanoprop-2-enamide is N#C/C(=C/NCc1ccc2c(c1)OCO2)C(=O)Nc1ccc(N)cc1.
What is the InChIKey of (Z)-N-(4-aminophenyl)-3-(1,3-benzodioxol-5-ylmethylamino)-2-cyanoprop-2-enamide?
The InChIKey is YMNHPCWVKRGMJI-RAXLEYEMSA-N. The full InChI is InChI=1S/C18H16N4O3/c19-8-13(18(23)22-15-4-2-14(20)3-5-15)10-21-9-12-1-6-16-17(7-12)25-11-24-16/h1-7,10,21H,9,11,20H2,(H,22,23)/b13-10-.
What are the key properties of (Z)-N-(4-aminophenyl)-3-(1,3-benzodioxol-5-ylmethylamino)-2-cyanoprop-2-enamide?
(Z)-N-(4-aminophenyl)-3-(1,3-benzodioxol-5-ylmethylamino)-2-cyanoprop-2-enamide has a molecular weight of 336.35 g/mol, XLogP of 2.13, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(4-aminophenyl)-3-(1,3-benzodioxol-5-ylmethylamino)-2-cyanoprop-2-enamide is sourced from PubChem (CID 108817982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).