(Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-(ethylamino)prop-2-enamide

C12H13ClN4O — CID 108859513

IUPAC(Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-(ethylamino)prop-2-enamide
SMILESCCN/C=C(/C#N)C(=O)Nc1ccc(N)cc1Cl
InChIInChI=1S/C12H13ClN4O/c1-2-16-7-8(6-14)12(18)17-11-4-3-9(15)5-10(11)13/h3-5,7,16H,2,15H2,1H3,(H,17,18)/b8-7-
InChIKeyBUCVNDDTVTUCMT-FPLPWBNLSA-N
MW264.72 g/mol
LogP1.88
Rot. Bonds4

About (Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-(ethylamino)prop-2-enamide

(Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-(ethylamino)prop-2-enamide (PubChem CID 108859513) has the molecular formula C12H13ClN4O and a molecular weight of 264.72 g/mol. Its IUPAC name is (Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-(ethylamino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-(ethylamino)prop-2-enamide
PubChem CID108859513
Molecular FormulaC12H13ClN4O
Molecular Weight264.72 g/mol
Exact Mass264.08
IUPAC Name(Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-(ethylamino)prop-2-enamide
SMILESCCN/C=C(/C#N)C(=O)Nc1ccc(N)cc1Cl
InChIInChI=1S/C12H13ClN4O/c1-2-16-7-8(6-14)12(18)17-11-4-3-9(15)5-10(11)13/h3-5,7,16H,2,15H2,1H3,(H,17,18)/b8-7-
InChIKeyBUCVNDDTVTUCMT-FPLPWBNLSA-N
XLogP1.88
TPSA90.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.72
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-amino-2-chlorophenyl)-3-[(4-chlorophenyl)methylamino]-2-cyanoprop-2-enamide
CID 108859331
(Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-(5-hydroxypentylamino)prop-2-enamide
CID 108859589
(Z)-N-(4-amino-2-chlorophenyl)-3-[2-(2-chlorophenyl)ethylamino]-2-cyanoprop-2-enamide
CID 108859883
(Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-(4-methylanilino)prop-2-enamide
CID 108859211
tert-butyl N-[2-[[(Z)-3-(4-amino-2-chloroanilino)-2-cyano-3-oxoprop-1-enyl]amino]ethyl]carbamate
CID 108859938
(Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-(2-methylanilino)prop-2-enamide
CID 108859233
(Z)-N-(4-amino-2-chlorophenyl)-3-(1,3-benzodioxol-5-ylmethylamino)-2-cyanoprop-2-enamide
CID 108859341
(Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-[(4-methyl-2-pyridinyl)amino]prop-2-enamide
CID 108859805
(Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-[(6-methyl-3-pyridinyl)amino]prop-2-enamide
CID 108859903
(Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-(3-methylsulfanylanilino)prop-2-enamide
CID 108859491
2-[[(Z)-2-cyano-3-(2,4-dichloroanilino)-3-oxoprop-1-enyl]amino]acetic acid
CID 108828792
(Z)-N-(4-amino-2-chlorophenyl)-3-(2-chloro-5-nitroanilino)-2-cyanoprop-2-enamide
CID 108859407

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-(ethylamino)prop-2-enamide?
The IUPAC name of (Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-(ethylamino)prop-2-enamide (CID 108859513) is (Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-(ethylamino)prop-2-enamide.
What is the SMILES notation for (Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-(ethylamino)prop-2-enamide?
The canonical SMILES for (Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-(ethylamino)prop-2-enamide is CCN/C=C(/C#N)C(=O)Nc1ccc(N)cc1Cl.
What is the InChIKey of (Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-(ethylamino)prop-2-enamide?
The InChIKey is BUCVNDDTVTUCMT-FPLPWBNLSA-N. The full InChI is InChI=1S/C12H13ClN4O/c1-2-16-7-8(6-14)12(18)17-11-4-3-9(15)5-10(11)13/h3-5,7,16H,2,15H2,1H3,(H,17,18)/b8-7-.
What are the key properties of (Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-(ethylamino)prop-2-enamide?
(Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-(ethylamino)prop-2-enamide has a molecular weight of 264.72 g/mol, XLogP of 1.88, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-(ethylamino)prop-2-enamide is sourced from PubChem (CID 108859513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).