N-[1-(4-methoxyphenyl)-3-(3-methylanilino)-3-oxoprop-1-en-2-yl]-3-methylbenzamide

C25H24N2O3 — CID 3797920

IUPACN-[1-(4-methoxyphenyl)-3-(3-methylanilino)-3-oxoprop-1-en-2-yl]-3-methylbenzamide
SMILESCOc1ccc(C=C(NC(=O)c2cccc(C)c2)C(=O)Nc2cccc(C)c2)cc1
InChIInChI=1S/C25H24N2O3/c1-17-6-4-8-20(14-17)24(28)27-23(16-19-10-12-22(30-3)13-11-19)25(29)26-21-9-5-7-18(2)15-21/h4-16H,1-3H3,(H,26,29)(H,27,28)
InChIKeyLCWUSGQZWQIBTP-UHFFFAOYSA-N
MW400.48 g/mol
LogP4.72
Rot. Bonds6

About N-[1-(4-methoxyphenyl)-3-(3-methylanilino)-3-oxoprop-1-en-2-yl]-3-methylbenzamide

N-[1-(4-methoxyphenyl)-3-(3-methylanilino)-3-oxoprop-1-en-2-yl]-3-methylbenzamide (PubChem CID 3797920) has the molecular formula C25H24N2O3 and a molecular weight of 400.48 g/mol. Its IUPAC name is N-[1-(4-methoxyphenyl)-3-(3-methylanilino)-3-oxoprop-1-en-2-yl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[1-(4-methoxyphenyl)-3-(3-methylanilino)-3-oxoprop-1-en-2-yl]-3-methylbenzamide
PubChem CID3797920
Molecular FormulaC25H24N2O3
Molecular Weight400.48 g/mol
Exact Mass400.18
IUPAC NameN-[1-(4-methoxyphenyl)-3-(3-methylanilino)-3-oxoprop-1-en-2-yl]-3-methylbenzamide
SMILESCOc1ccc(C=C(NC(=O)c2cccc(C)c2)C(=O)Nc2cccc(C)c2)cc1
InChIInChI=1S/C25H24N2O3/c1-17-6-4-8-20(14-17)24(28)27-23(16-19-10-12-22(30-3)13-11-19)25(29)26-21-9-5-7-18(2)15-21/h4-16H,1-3H3,(H,26,29)(H,27,28)
InChIKeyLCWUSGQZWQIBTP-UHFFFAOYSA-N
XLogP4.72
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[[(Z)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 1367341
N-[(Z)-3-(3-bromoanilino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide
CID 99902539
N-[(E)-1-(4-methoxyphenyl)-3-(3-methylanilino)-3-oxoprop-1-en-2-yl]furan-2-carboxamide
CID 5331919
N-[(E)-3-anilino-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 1083661
3-[[(Z)-2-[(4-methoxybenzoyl)amino]-3-phenylprop-2-enoyl]amino]benzoate
CID 7376056
[4-[2-benzamido-3-(3-methylanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate
CID 1380454
3-methyl-N-[3-(3-methylanilino)-1-(5-methylfuran-2-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 1359320
N-[(Z)-3-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]anilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 23094552
methyl 2-[3-[[(E)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate
CID 19300494
N-[1-(4-hydroxyphenyl)-3-(4-methoxyanilino)-3-oxoprop-1-en-2-yl]benzamide
CID 3972655
methyl 3-[[(E)-2-[(2-chlorobenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate
CID 1367571
methyl 3-[[(Z)-2-[(2-chlorobenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate
CID 2270579

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-methoxyphenyl)-3-(3-methylanilino)-3-oxoprop-1-en-2-yl]-3-methylbenzamide?
The IUPAC name of N-[1-(4-methoxyphenyl)-3-(3-methylanilino)-3-oxoprop-1-en-2-yl]-3-methylbenzamide (CID 3797920) is N-[1-(4-methoxyphenyl)-3-(3-methylanilino)-3-oxoprop-1-en-2-yl]-3-methylbenzamide.
What is the SMILES notation for N-[1-(4-methoxyphenyl)-3-(3-methylanilino)-3-oxoprop-1-en-2-yl]-3-methylbenzamide?
The canonical SMILES for N-[1-(4-methoxyphenyl)-3-(3-methylanilino)-3-oxoprop-1-en-2-yl]-3-methylbenzamide is COc1ccc(C=C(NC(=O)c2cccc(C)c2)C(=O)Nc2cccc(C)c2)cc1.
What is the InChIKey of N-[1-(4-methoxyphenyl)-3-(3-methylanilino)-3-oxoprop-1-en-2-yl]-3-methylbenzamide?
The InChIKey is LCWUSGQZWQIBTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O3/c1-17-6-4-8-20(14-17)24(28)27-23(16-19-10-12-22(30-3)13-11-19)25(29)26-21-9-5-7-18(2)15-21/h4-16H,1-3H3,(H,26,29)(H,27,28).
What are the key properties of N-[1-(4-methoxyphenyl)-3-(3-methylanilino)-3-oxoprop-1-en-2-yl]-3-methylbenzamide?
N-[1-(4-methoxyphenyl)-3-(3-methylanilino)-3-oxoprop-1-en-2-yl]-3-methylbenzamide has a molecular weight of 400.48 g/mol, XLogP of 4.72, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-methoxyphenyl)-3-(3-methylanilino)-3-oxoprop-1-en-2-yl]-3-methylbenzamide is sourced from PubChem (CID 3797920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).