(Z)-N-(4-aminophenyl)-3-[(4-chlorophenyl)methylamino]-2-cyanoprop-2-enamide

C17H15ClN4O — CID 108817977

IUPAC(Z)-N-(4-aminophenyl)-3-[(4-chlorophenyl)methylamino]-2-cyanoprop-2-enamide
SMILESN#C/C(=C/NCc1ccc(Cl)cc1)C(=O)Nc1ccc(N)cc1
InChIInChI=1S/C17H15ClN4O/c18-14-3-1-12(2-4-14)10-21-11-13(9-19)17(23)22-16-7-5-15(20)6-8-16/h1-8,11,21H,10,20H2,(H,22,23)/b13-11-
InChIKeyPMTJGBOMCOEBJI-QBFSEMIESA-N
MW326.79 g/mol
LogP3.06
Rot. Bonds5

About (Z)-N-(4-aminophenyl)-3-[(4-chlorophenyl)methylamino]-2-cyanoprop-2-enamide

(Z)-N-(4-aminophenyl)-3-[(4-chlorophenyl)methylamino]-2-cyanoprop-2-enamide (PubChem CID 108817977) has the molecular formula C17H15ClN4O and a molecular weight of 326.79 g/mol. Its IUPAC name is (Z)-N-(4-aminophenyl)-3-[(4-chlorophenyl)methylamino]-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(4-aminophenyl)-3-[(4-chlorophenyl)methylamino]-2-cyanoprop-2-enamide
PubChem CID108817977
Molecular FormulaC17H15ClN4O
Molecular Weight326.79 g/mol
Exact Mass326.09
IUPAC Name(Z)-N-(4-aminophenyl)-3-[(4-chlorophenyl)methylamino]-2-cyanoprop-2-enamide
SMILESN#C/C(=C/NCc1ccc(Cl)cc1)C(=O)Nc1ccc(N)cc1
InChIInChI=1S/C17H15ClN4O/c18-14-3-1-12(2-4-14)10-21-11-13(9-19)17(23)22-16-7-5-15(20)6-8-16/h1-8,11,21H,10,20H2,(H,22,23)/b13-11-
InChIKeyPMTJGBOMCOEBJI-QBFSEMIESA-N
XLogP3.06
TPSA90.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.79
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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)-N-(4-chlorophenyl)-2-cyano-3-[(4-fluorophenyl)methylamino]prop-2-enamide
CID 108860895
(Z)-N-(4-chlorophenyl)-2-cyano-3-[(4-sulfamoylphenyl)methylamino]prop-2-enamide
CID 108860793
(Z)-N-(4-amino-2-chlorophenyl)-3-[(4-chlorophenyl)methylamino]-2-cyanoprop-2-enamide
CID 108859331
(Z)-N-(3-chlorophenyl)-3-[(4-chlorophenyl)methylamino]-2-cyanoprop-2-enamide
CID 108860367
(Z)-N-(4-aminophenyl)-3-(1,3-benzodioxol-5-ylmethylamino)-2-cyanoprop-2-enamide
CID 108817982
(Z)-N-(4-chlorophenyl)-2-cyano-3-(methylamino)prop-2-enamide
CID 108860844
(Z)-3-[(4-chlorophenyl)methylamino]-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide
CID 108855164
(Z)-2-cyano-3-[[4-(hydroxymethyl)phenyl]methylamino]-N-(4-hydroxyphenyl)prop-2-enamide
CID 108827562
(Z)-N-(4-amino-3-chlorophenyl)-2-cyano-3-[(4-methylphenyl)methylamino]prop-2-enamide
CID 108859466
(Z)-N-(4-aminophenyl)-2-cyano-3-[2-(4-hydroxyphenyl)ethylamino]prop-2-enamide
CID 108817949
(Z)-N-(4-aminophenyl)-2-cyano-3-(propylamino)prop-2-enamide
CID 108817925
(Z)-N-(4-aminophenyl)-2-cyano-3-[(3-methoxyphenyl)methylamino]prop-2-enamide
CID 108818245

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(4-aminophenyl)-3-[(4-chlorophenyl)methylamino]-2-cyanoprop-2-enamide?
The IUPAC name of (Z)-N-(4-aminophenyl)-3-[(4-chlorophenyl)methylamino]-2-cyanoprop-2-enamide (CID 108817977) is (Z)-N-(4-aminophenyl)-3-[(4-chlorophenyl)methylamino]-2-cyanoprop-2-enamide.
What is the SMILES notation for (Z)-N-(4-aminophenyl)-3-[(4-chlorophenyl)methylamino]-2-cyanoprop-2-enamide?
The canonical SMILES for (Z)-N-(4-aminophenyl)-3-[(4-chlorophenyl)methylamino]-2-cyanoprop-2-enamide is N#C/C(=C/NCc1ccc(Cl)cc1)C(=O)Nc1ccc(N)cc1.
What is the InChIKey of (Z)-N-(4-aminophenyl)-3-[(4-chlorophenyl)methylamino]-2-cyanoprop-2-enamide?
The InChIKey is PMTJGBOMCOEBJI-QBFSEMIESA-N. The full InChI is InChI=1S/C17H15ClN4O/c18-14-3-1-12(2-4-14)10-21-11-13(9-19)17(23)22-16-7-5-15(20)6-8-16/h1-8,11,21H,10,20H2,(H,22,23)/b13-11-.
What are the key properties of (Z)-N-(4-aminophenyl)-3-[(4-chlorophenyl)methylamino]-2-cyanoprop-2-enamide?
(Z)-N-(4-aminophenyl)-3-[(4-chlorophenyl)methylamino]-2-cyanoprop-2-enamide has a molecular weight of 326.79 g/mol, XLogP of 3.06, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(4-aminophenyl)-3-[(4-chlorophenyl)methylamino]-2-cyanoprop-2-enamide is sourced from PubChem (CID 108817977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).