(Z)-3-(2-chloroanilino)-1-(4-methylphenyl)-3-(pyridin-2-ylamino)prop-2-en-1-one

C21H18ClN3O — CID 16748293

IUPAC(Z)-3-(2-chloroanilino)-1-(4-methylphenyl)-3-(pyridin-2-ylamino)prop-2-en-1-one
SMILESCc1ccc(C(=O)/C=C(\Nc2ccccn2)Nc2ccccc2Cl)cc1
InChIInChI=1S/C21H18ClN3O/c1-15-9-11-16(12-10-15)19(26)14-21(25-20-8-4-5-13-23-20)24-18-7-3-2-6-17(18)22/h2-14,24H,1H3,(H,23,25)/b21-14-
InChIKeyVADDVXYMMOHJFB-STZFKDTASA-N
MW363.85 g/mol
LogP5.29
Rot. Bonds6

About (Z)-3-(2-chloroanilino)-1-(4-methylphenyl)-3-(pyridin-2-ylamino)prop-2-en-1-one

(Z)-3-(2-chloroanilino)-1-(4-methylphenyl)-3-(pyridin-2-ylamino)prop-2-en-1-one (PubChem CID 16748293) has the molecular formula C21H18ClN3O and a molecular weight of 363.85 g/mol. Its IUPAC name is (Z)-3-(2-chloroanilino)-1-(4-methylphenyl)-3-(pyridin-2-ylamino)prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-(2-chloroanilino)-1-(4-methylphenyl)-3-(pyridin-2-ylamino)prop-2-en-1-one
PubChem CID16748293
Molecular FormulaC21H18ClN3O
Molecular Weight363.85 g/mol
Exact Mass363.11
IUPAC Name(Z)-3-(2-chloroanilino)-1-(4-methylphenyl)-3-(pyridin-2-ylamino)prop-2-en-1-one
SMILESCc1ccc(C(=O)/C=C(\Nc2ccccn2)Nc2ccccc2Cl)cc1
InChIInChI=1S/C21H18ClN3O/c1-15-9-11-16(12-10-15)19(26)14-21(25-20-8-4-5-13-23-20)24-18-7-3-2-6-17(18)22/h2-14,24H,1H3,(H,23,25)/b21-14-
InChIKeyVADDVXYMMOHJFB-STZFKDTASA-N
XLogP5.29
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.85
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(2,3-dichloroanilino)-1-(4-methylphenyl)but-2-en-1-one
CID 39346819
4-(4-methylphenyl)-4-oxo-N-pyridin-2-ylbutanamide
CID 35034572
(Z)-3-amino-N'-methyl-3-(4-methylphenyl)-N-pyridin-2-ylprop-2-enimidamide
CID 176658973
N-(2-chlorophenyl)-4-methylpyridine-2-carboxamide
CID 110858745
N-(2-chlorophenyl)-2-[(4-methylphenyl)methylamino]pyrimidine-5-carboxamide
CID 109256282
N'-(2,5-dimethylphenyl)-N-pyridin-2-yloxamide
CID 44999307
1-N-methyl-4-N-pyridin-2-ylbenzene-1,4-dicarboxamide
CID 145416212
5-methyl-N-pyridin-2-ylpyrimidine-2-carboxamide
CID 134531316
(Z)-4-(2,4-dimethylphenyl)-4-hydroxy-2-oxo-N-pyridin-2-ylbut-3-enamide
CID 5293450
4-methyl-N-[(1R)-2,2,2-trichloro-1-(pyridin-2-ylamino)ethyl]benzamide
CID 30467509
(2E)-2-[(2-chlorophenyl)methylidene]-3-oxo-N-pyridin-2-ylbutanamide
CID 8022996
N-(4-amino-2-chlorophenyl)-N'-pyridin-2-yloxamide
CID 108516076

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(2-chloroanilino)-1-(4-methylphenyl)-3-(pyridin-2-ylamino)prop-2-en-1-one?
The IUPAC name of (Z)-3-(2-chloroanilino)-1-(4-methylphenyl)-3-(pyridin-2-ylamino)prop-2-en-1-one (CID 16748293) is (Z)-3-(2-chloroanilino)-1-(4-methylphenyl)-3-(pyridin-2-ylamino)prop-2-en-1-one.
What is the SMILES notation for (Z)-3-(2-chloroanilino)-1-(4-methylphenyl)-3-(pyridin-2-ylamino)prop-2-en-1-one?
The canonical SMILES for (Z)-3-(2-chloroanilino)-1-(4-methylphenyl)-3-(pyridin-2-ylamino)prop-2-en-1-one is Cc1ccc(C(=O)/C=C(\Nc2ccccn2)Nc2ccccc2Cl)cc1.
What is the InChIKey of (Z)-3-(2-chloroanilino)-1-(4-methylphenyl)-3-(pyridin-2-ylamino)prop-2-en-1-one?
The InChIKey is VADDVXYMMOHJFB-STZFKDTASA-N. The full InChI is InChI=1S/C21H18ClN3O/c1-15-9-11-16(12-10-15)19(26)14-21(25-20-8-4-5-13-23-20)24-18-7-3-2-6-17(18)22/h2-14,24H,1H3,(H,23,25)/b21-14-.
What are the key properties of (Z)-3-(2-chloroanilino)-1-(4-methylphenyl)-3-(pyridin-2-ylamino)prop-2-en-1-one?
(Z)-3-(2-chloroanilino)-1-(4-methylphenyl)-3-(pyridin-2-ylamino)prop-2-en-1-one has a molecular weight of 363.85 g/mol, XLogP of 5.29, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(2-chloroanilino)-1-(4-methylphenyl)-3-(pyridin-2-ylamino)prop-2-en-1-one is sourced from PubChem (CID 16748293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).