(Z)-3-(4-amino-2-chloroanilino)-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide

C18H17ClN4O2 — CID 108829205

IUPAC(Z)-3-(4-amino-2-chloroanilino)-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
SMILESN#C/C(=C/Nc1ccc(N)cc1Cl)C(=O)NCCc1ccc(O)cc1
InChIInChI=1S/C18H17ClN4O2/c19-16-9-14(21)3-6-17(16)23-11-13(10-20)18(25)22-8-7-12-1-4-15(24)5-2-12/h1-6,9,11,23-24H,7-8,21H2,(H,22,25)/b13-11-
InChIKeyBEBIFAYMRNXMFI-QBFSEMIESA-N
MW356.81 g/mol
LogP2.81
Rot. Bonds6

About (Z)-3-(4-amino-2-chloroanilino)-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide

(Z)-3-(4-amino-2-chloroanilino)-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide (PubChem CID 108829205) has the molecular formula C18H17ClN4O2 and a molecular weight of 356.81 g/mol. Its IUPAC name is (Z)-3-(4-amino-2-chloroanilino)-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(4-amino-2-chloroanilino)-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
PubChem CID108829205
Molecular FormulaC18H17ClN4O2
Molecular Weight356.81 g/mol
Exact Mass356.10
IUPAC Name(Z)-3-(4-amino-2-chloroanilino)-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
SMILESN#C/C(=C/Nc1ccc(N)cc1Cl)C(=O)NCCc1ccc(O)cc1
InChIInChI=1S/C18H17ClN4O2/c19-16-9-14(21)3-6-17(16)23-11-13(10-20)18(25)22-8-7-12-1-4-15(24)5-2-12/h1-6,9,11,23-24H,7-8,21H2,(H,22,25)/b13-11-
InChIKeyBEBIFAYMRNXMFI-QBFSEMIESA-N
XLogP2.81
TPSA111.17 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.81
LogP ≤ 52.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

N'-(4-amino-2-chlorophenyl)-N-[2-(4-hydroxyphenyl)ethyl]oxamide
CID 108503034
(Z)-3-(4-amino-2-chloroanilino)-N-benzyl-2-cyanoprop-2-enamide
CID 108842194
(Z)-3-(4-amino-2-chloroanilino)-2-cyano-N-(3-methoxypropyl)prop-2-enamide
CID 108836632
(Z)-2-cyano-3-(3,5-dimethylanilino)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
CID 108829346
(Z)-3-(5-chloro-2-methoxyanilino)-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
CID 108829120
(Z)-2-cyano-3-(2-cyanoanilino)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
CID 108829117
(Z)-3-anilino-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
CID 108829246
(Z)-2-cyano-3-(4-hydroxy-2-methylanilino)-N-(2-phenylethyl)prop-2-enamide
CID 108835109
(Z)-3-(4-amino-2-chloroanilino)-2-cyano-N-propan-2-ylprop-2-enamide
CID 108829577
(Z)-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]-3-(4-methylanilino)prop-2-enamide
CID 108829092
(Z)-2-cyano-3-(2,6-difluoroanilino)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
CID 108829250
3-[[(Z)-2-cyano-3-[2-(4-hydroxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]propanoic acid
CID 108829093

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-amino-2-chloroanilino)-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide?
The IUPAC name of (Z)-3-(4-amino-2-chloroanilino)-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide (CID 108829205) is (Z)-3-(4-amino-2-chloroanilino)-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide.
What is the SMILES notation for (Z)-3-(4-amino-2-chloroanilino)-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide?
The canonical SMILES for (Z)-3-(4-amino-2-chloroanilino)-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide is N#C/C(=C/Nc1ccc(N)cc1Cl)C(=O)NCCc1ccc(O)cc1.
What is the InChIKey of (Z)-3-(4-amino-2-chloroanilino)-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide?
The InChIKey is BEBIFAYMRNXMFI-QBFSEMIESA-N. The full InChI is InChI=1S/C18H17ClN4O2/c19-16-9-14(21)3-6-17(16)23-11-13(10-20)18(25)22-8-7-12-1-4-15(24)5-2-12/h1-6,9,11,23-24H,7-8,21H2,(H,22,25)/b13-11-.
What are the key properties of (Z)-3-(4-amino-2-chloroanilino)-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide?
(Z)-3-(4-amino-2-chloroanilino)-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide has a molecular weight of 356.81 g/mol, XLogP of 2.81, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-amino-2-chloroanilino)-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide is sourced from PubChem (CID 108829205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).