(Z)-3-[acetyl(2-aminoethyl)amino]-N-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enamide

C15H17ClN4O3 — CID 108826003

IUPAC(Z)-3-[acetyl(2-aminoethyl)amino]-N-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enamide
SMILESCOc1ccc(NC(=O)/C(C#N)=C\N(CCN)C(C)=O)cc1Cl
InChIInChI=1S/C15H17ClN4O3/c1-10(21)20(6-5-17)9-11(8-18)15(22)19-12-3-4-14(23-2)13(16)7-12/h3-4,7,9H,5-6,17H2,1-2H3,(H,19,22)/b11-9-
InChIKeyKAYPJAWNSVZHAQ-LUAWRHEFSA-N
MW336.78 g/mol
LogP1.50
Rot. Bonds6

About (Z)-3-[acetyl(2-aminoethyl)amino]-N-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enamide

(Z)-3-[acetyl(2-aminoethyl)amino]-N-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enamide (PubChem CID 108826003) has the molecular formula C15H17ClN4O3 and a molecular weight of 336.78 g/mol. Its IUPAC name is (Z)-3-[acetyl(2-aminoethyl)amino]-N-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[acetyl(2-aminoethyl)amino]-N-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enamide
PubChem CID108826003
Molecular FormulaC15H17ClN4O3
Molecular Weight336.78 g/mol
Exact Mass336.10
IUPAC Name(Z)-3-[acetyl(2-aminoethyl)amino]-N-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enamide
SMILESCOc1ccc(NC(=O)/C(C#N)=C\N(CCN)C(C)=O)cc1Cl
InChIInChI=1S/C15H17ClN4O3/c1-10(21)20(6-5-17)9-11(8-18)15(22)19-12-3-4-14(23-2)13(16)7-12/h3-4,7,9H,5-6,17H2,1-2H3,(H,19,22)/b11-9-
InChIKeyKAYPJAWNSVZHAQ-LUAWRHEFSA-N
XLogP1.50
TPSA108.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.78
LogP ≤ 51.50
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)-3-(N-acetyl-4-aminoanilino)-N-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enamide
CID 108825750
(Z)-3-[acetyl(2-aminoethyl)amino]-2-cyano-N-(2,5-dimethoxyphenyl)prop-2-enamide
CID 108850521
(Z)-3-[bis(2-methylpropyl)amino]-N-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enamide
CID 108825995
(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-[3-(diethylamino)propylamino]prop-2-enamide
CID 108825926
(Z)-3-(3-acetylanilino)-N-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enamide
CID 108825853
3-[[(Z)-3-(3-chloro-4-methoxyanilino)-2-cyano-3-oxoprop-1-enyl]amino]propanoic acid
CID 108825748
(Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-(pentylamino)prop-2-enamide
CID 108825900
(Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-ethylamino]prop-2-enamide
CID 108825948
(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
(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-[2-hydroxyethyl(methyl)amino]prop-2-enamide
CID 108815146

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[acetyl(2-aminoethyl)amino]-N-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enamide?
The IUPAC name of (Z)-3-[acetyl(2-aminoethyl)amino]-N-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enamide (CID 108826003) is (Z)-3-[acetyl(2-aminoethyl)amino]-N-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enamide.
What is the SMILES notation for (Z)-3-[acetyl(2-aminoethyl)amino]-N-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enamide?
The canonical SMILES for (Z)-3-[acetyl(2-aminoethyl)amino]-N-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enamide is COc1ccc(NC(=O)/C(C#N)=C\N(CCN)C(C)=O)cc1Cl.
What is the InChIKey of (Z)-3-[acetyl(2-aminoethyl)amino]-N-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enamide?
The InChIKey is KAYPJAWNSVZHAQ-LUAWRHEFSA-N. The full InChI is InChI=1S/C15H17ClN4O3/c1-10(21)20(6-5-17)9-11(8-18)15(22)19-12-3-4-14(23-2)13(16)7-12/h3-4,7,9H,5-6,17H2,1-2H3,(H,19,22)/b11-9-.
What are the key properties of (Z)-3-[acetyl(2-aminoethyl)amino]-N-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enamide?
(Z)-3-[acetyl(2-aminoethyl)amino]-N-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enamide has a molecular weight of 336.78 g/mol, XLogP of 1.50, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[acetyl(2-aminoethyl)amino]-N-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enamide is sourced from PubChem (CID 108826003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).