(Z)-3-(5-chloro-2-methoxyanilino)-2-cyano-N-(1-phenylethyl)prop-2-enamide

C19H18ClN3O2 — CID 108839904

IUPAC(Z)-3-(5-chloro-2-methoxyanilino)-2-cyano-N-(1-phenylethyl)prop-2-enamide
SMILESCOc1ccc(Cl)cc1N/C=C(/C#N)C(=O)NC(C)c1ccccc1
InChIInChI=1S/C19H18ClN3O2/c1-13(14-6-4-3-5-7-14)23-19(24)15(11-21)12-22-17-10-16(20)8-9-18(17)25-2/h3-10,12-13,22H,1-2H3,(H,23,24)/b15-12-
InChIKeyQRTQJWWMHCVSNG-QINSGFPZSA-N
MW355.83 g/mol
LogP4.05
Rot. Bonds6

About (Z)-3-(5-chloro-2-methoxyanilino)-2-cyano-N-(1-phenylethyl)prop-2-enamide

(Z)-3-(5-chloro-2-methoxyanilino)-2-cyano-N-(1-phenylethyl)prop-2-enamide (PubChem CID 108839904) has the molecular formula C19H18ClN3O2 and a molecular weight of 355.83 g/mol. Its IUPAC name is (Z)-3-(5-chloro-2-methoxyanilino)-2-cyano-N-(1-phenylethyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(5-chloro-2-methoxyanilino)-2-cyano-N-(1-phenylethyl)prop-2-enamide
PubChem CID108839904
Molecular FormulaC19H18ClN3O2
Molecular Weight355.83 g/mol
Exact Mass355.11
IUPAC Name(Z)-3-(5-chloro-2-methoxyanilino)-2-cyano-N-(1-phenylethyl)prop-2-enamide
SMILESCOc1ccc(Cl)cc1N/C=C(/C#N)C(=O)NC(C)c1ccccc1
InChIInChI=1S/C19H18ClN3O2/c1-13(14-6-4-3-5-7-14)23-19(24)15(11-21)12-22-17-10-16(20)8-9-18(17)25-2/h3-10,12-13,22H,1-2H3,(H,23,24)/b15-12-
InChIKeyQRTQJWWMHCVSNG-QINSGFPZSA-N
XLogP4.05
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.83
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N-(5-chloro-2-methoxyphenyl)-N'-(1-phenylethyl)oxamide
CID 2986502
N-(5-chloro-2-methoxyphenyl)-N'-[(1R)-1-phenylethyl]oxamide
CID 7378760
(Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-(2-methoxyanilino)prop-2-enamide
CID 108827621
(Z)-3-(5-chloro-2-methylanilino)-2-cyano-N-[1-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108847369
(Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-(2-propan-2-ylanilino)prop-2-enamide
CID 108827631
(Z)-3-(5-chloro-2-methoxyanilino)-N-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enamide
CID 108825775
1-(5-chloro-2-methoxyphenyl)-3-(1-phenylethyl)urea
CID 23931434
(Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-(2-cyanoanilino)prop-2-enamide
CID 108827636
(Z)-2-cyano-3-(2,3-dichloroanilino)-N-[1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 108846929
(Z)-3-(4-anilinoanilino)-N-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide
CID 108827797
(Z)-N-(3-acetylphenyl)-3-(5-chloro-2-methoxyanilino)-2-cyanoprop-2-enamide
CID 108856624
(Z)-3-(5-chloro-2-methoxyanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 108858489

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(5-chloro-2-methoxyanilino)-2-cyano-N-(1-phenylethyl)prop-2-enamide?
The IUPAC name of (Z)-3-(5-chloro-2-methoxyanilino)-2-cyano-N-(1-phenylethyl)prop-2-enamide (CID 108839904) is (Z)-3-(5-chloro-2-methoxyanilino)-2-cyano-N-(1-phenylethyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-(5-chloro-2-methoxyanilino)-2-cyano-N-(1-phenylethyl)prop-2-enamide?
The canonical SMILES for (Z)-3-(5-chloro-2-methoxyanilino)-2-cyano-N-(1-phenylethyl)prop-2-enamide is COc1ccc(Cl)cc1N/C=C(/C#N)C(=O)NC(C)c1ccccc1.
What is the InChIKey of (Z)-3-(5-chloro-2-methoxyanilino)-2-cyano-N-(1-phenylethyl)prop-2-enamide?
The InChIKey is QRTQJWWMHCVSNG-QINSGFPZSA-N. The full InChI is InChI=1S/C19H18ClN3O2/c1-13(14-6-4-3-5-7-14)23-19(24)15(11-21)12-22-17-10-16(20)8-9-18(17)25-2/h3-10,12-13,22H,1-2H3,(H,23,24)/b15-12-.
What are the key properties of (Z)-3-(5-chloro-2-methoxyanilino)-2-cyano-N-(1-phenylethyl)prop-2-enamide?
(Z)-3-(5-chloro-2-methoxyanilino)-2-cyano-N-(1-phenylethyl)prop-2-enamide has a molecular weight of 355.83 g/mol, XLogP of 4.05, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(5-chloro-2-methoxyanilino)-2-cyano-N-(1-phenylethyl)prop-2-enamide is sourced from PubChem (CID 108839904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).