N-[(Z)-1-(2,3-dimethoxyphenyl)-3-(4-methylanilino)-3-oxoprop-1-en-2-yl]benzamide

C25H24N2O4 — CID 6528832

IUPACN-[(Z)-1-(2,3-dimethoxyphenyl)-3-(4-methylanilino)-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1cccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(C)cc2)c1OC
InChIInChI=1S/C25H24N2O4/c1-17-12-14-20(15-13-17)26-25(29)21(27-24(28)18-8-5-4-6-9-18)16-19-10-7-11-22(30-2)23(19)31-3/h4-16H,1-3H3,(H,26,29)(H,27,28)/b21-16-
InChIKeyAIQQJERZCWZCPW-PGMHBOJBSA-N
MW416.48 g/mol
LogP4.42
Rot. Bonds7

About N-[(Z)-1-(2,3-dimethoxyphenyl)-3-(4-methylanilino)-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-1-(2,3-dimethoxyphenyl)-3-(4-methylanilino)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 6528832) has the molecular formula C25H24N2O4 and a molecular weight of 416.48 g/mol. Its IUPAC name is N-[(Z)-1-(2,3-dimethoxyphenyl)-3-(4-methylanilino)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-1-(2,3-dimethoxyphenyl)-3-(4-methylanilino)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID6528832
Molecular FormulaC25H24N2O4
Molecular Weight416.48 g/mol
Exact Mass416.17
IUPAC NameN-[(Z)-1-(2,3-dimethoxyphenyl)-3-(4-methylanilino)-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1cccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(C)cc2)c1OC
InChIInChI=1S/C25H24N2O4/c1-17-12-14-20(15-13-17)26-25(29)21(27-24(28)18-8-5-4-6-9-18)16-19-10-7-11-22(30-2)23(19)31-3/h4-16H,1-3H3,(H,26,29)(H,27,28)/b21-16-
InChIKeyAIQQJERZCWZCPW-PGMHBOJBSA-N
XLogP4.42
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 54.42
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

N-[(Z)-3-[4-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]anilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide
CID 22787681
N-[(Z)-3-(4-methoxyanilino)-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 2189845
N-[3-(4-iodoanilino)-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 2840472
N-[(Z)-3-[4-[2-(4-bromophenyl)-2-oxoethyl]sulfanylanilino]-1-(2,3-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22783326
N-[(Z)-1-(2-methoxyphenyl)-3-[4-[2-(4-methylphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22783420
N-[(Z)-1-(2,3-dimethoxyphenyl)-3-[4-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 21385568
N-[(Z)-1-(2,3-dimethoxyphenyl)-3-[4-[2-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22191773
4-methyl-N-[(E)-3-(4-methylanilino)-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 6060583
N-[(Z)-1-(2,3-dimethoxyphenyl)-3-[4-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22787172
N-[(Z)-3-[4-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]anilino]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
CID 22787311
N-[3-oxo-3-(3,4,5-trimethoxyanilino)-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
CID 3335364
N-[(E)-3-[3-[2-(4-methylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
CID 19314333

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(2,3-dimethoxyphenyl)-3-(4-methylanilino)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-1-(2,3-dimethoxyphenyl)-3-(4-methylanilino)-3-oxoprop-1-en-2-yl]benzamide (CID 6528832) is N-[(Z)-1-(2,3-dimethoxyphenyl)-3-(4-methylanilino)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-1-(2,3-dimethoxyphenyl)-3-(4-methylanilino)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-1-(2,3-dimethoxyphenyl)-3-(4-methylanilino)-3-oxoprop-1-en-2-yl]benzamide is COc1cccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(C)cc2)c1OC.
What is the InChIKey of N-[(Z)-1-(2,3-dimethoxyphenyl)-3-(4-methylanilino)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is AIQQJERZCWZCPW-PGMHBOJBSA-N. The full InChI is InChI=1S/C25H24N2O4/c1-17-12-14-20(15-13-17)26-25(29)21(27-24(28)18-8-5-4-6-9-18)16-19-10-7-11-22(30-2)23(19)31-3/h4-16H,1-3H3,(H,26,29)(H,27,28)/b21-16-.
What are the key properties of N-[(Z)-1-(2,3-dimethoxyphenyl)-3-(4-methylanilino)-3-oxoprop-1-en-2-yl]benzamide?
N-[(Z)-1-(2,3-dimethoxyphenyl)-3-(4-methylanilino)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 416.48 g/mol, XLogP of 4.42, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(2,3-dimethoxyphenyl)-3-(4-methylanilino)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 6528832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).