(Z)-3-(N-acetyl-4-aminoanilino)-N-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enamide

C19H17ClN4O3 — CID 108825750

IUPAC(Z)-3-(N-acetyl-4-aminoanilino)-N-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enamide
SMILESCOc1ccc(NC(=O)/C(C#N)=C\N(C(C)=O)c2ccc(N)cc2)cc1Cl
InChIInChI=1S/C19H17ClN4O3/c1-12(25)24(16-6-3-14(22)4-7-16)11-13(10-21)19(26)23-15-5-8-18(27-2)17(20)9-15/h3-9,11H,22H2,1-2H3,(H,23,26)/b13-11-
InChIKeyKLOSMMAGBFOKMS-QBFSEMIESA-N
MW384.82 g/mol
LogP3.33
Rot. Bonds5

About (Z)-3-(N-acetyl-4-aminoanilino)-N-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enamide

(Z)-3-(N-acetyl-4-aminoanilino)-N-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enamide (PubChem CID 108825750) has the molecular formula C19H17ClN4O3 and a molecular weight of 384.82 g/mol. Its IUPAC name is (Z)-3-(N-acetyl-4-aminoanilino)-N-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(N-acetyl-4-aminoanilino)-N-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enamide
PubChem CID108825750
Molecular FormulaC19H17ClN4O3
Molecular Weight384.82 g/mol
Exact Mass384.10
IUPAC Name(Z)-3-(N-acetyl-4-aminoanilino)-N-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enamide
SMILESCOc1ccc(NC(=O)/C(C#N)=C\N(C(C)=O)c2ccc(N)cc2)cc1Cl
InChIInChI=1S/C19H17ClN4O3/c1-12(25)24(16-6-3-14(22)4-7-16)11-13(10-21)19(26)23-15-5-8-18(27-2)17(20)9-15/h3-9,11H,22H2,1-2H3,(H,23,26)/b13-11-
InChIKeyKLOSMMAGBFOKMS-QBFSEMIESA-N
XLogP3.33
TPSA108.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.82
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_K(2)', '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-[acetyl(2-aminoethyl)amino]-N-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enamide
CID 108826003
(Z)-3-[bis(2-methylpropyl)amino]-N-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enamide
CID 108825995
(Z)-3-(N-acetyl-3-aminoanilino)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 108828550
(Z)-3-(N-acetyl-4-aminoanilino)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 108857718
(Z)-3-(3-acetylanilino)-N-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enamide
CID 108825853
(Z)-3-(5-chloro-2-methoxyanilino)-N-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enamide
CID 108825775
(Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-(pentylamino)prop-2-enamide
CID 108825900
(Z)-3-(N-acetyl-3-aminoanilino)-2-cyano-N-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 108858285
(Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-[3-(diethylamino)propylamino]prop-2-enamide
CID 108825926
(Z)-3-(N-acetyl-3-aminoanilino)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide
CID 108859029
(Z)-3-(4-anilinoanilino)-N-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enamide
CID 108825933
(E)-3-(4-tert-butylphenyl)-N-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enamide
CID 18225943

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(N-acetyl-4-aminoanilino)-N-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enamide?
The IUPAC name of (Z)-3-(N-acetyl-4-aminoanilino)-N-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enamide (CID 108825750) is (Z)-3-(N-acetyl-4-aminoanilino)-N-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enamide.
What is the SMILES notation for (Z)-3-(N-acetyl-4-aminoanilino)-N-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enamide?
The canonical SMILES for (Z)-3-(N-acetyl-4-aminoanilino)-N-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enamide is COc1ccc(NC(=O)/C(C#N)=C\N(C(C)=O)c2ccc(N)cc2)cc1Cl.
What is the InChIKey of (Z)-3-(N-acetyl-4-aminoanilino)-N-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enamide?
The InChIKey is KLOSMMAGBFOKMS-QBFSEMIESA-N. The full InChI is InChI=1S/C19H17ClN4O3/c1-12(25)24(16-6-3-14(22)4-7-16)11-13(10-21)19(26)23-15-5-8-18(27-2)17(20)9-15/h3-9,11H,22H2,1-2H3,(H,23,26)/b13-11-.
What are the key properties of (Z)-3-(N-acetyl-4-aminoanilino)-N-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enamide?
(Z)-3-(N-acetyl-4-aminoanilino)-N-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enamide has a molecular weight of 384.82 g/mol, XLogP of 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(N-acetyl-4-aminoanilino)-N-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enamide is sourced from PubChem (CID 108825750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).