N-[4-[[3-(4-methoxyphenyl)prop-2-enoylamino]carbamoyl]phenyl]-3-methylbenzamide

C25H23N3O4 — CID 3316450

IUPACN-[4-[[3-(4-methoxyphenyl)prop-2-enoylamino]carbamoyl]phenyl]-3-methylbenzamide
SMILESCOc1ccc(C=CC(=O)NNC(=O)c2ccc(NC(=O)c3cccc(C)c3)cc2)cc1
InChIInChI=1S/C25H23N3O4/c1-17-4-3-5-20(16-17)24(30)26-21-11-9-19(10-12-21)25(31)28-27-23(29)15-8-18-6-13-22(32-2)14-7-18/h3-16H,1-2H3,(H,26,30)(H,27,29)(H,28,31)
InChIKeySKTVUFCZPHZLQF-UHFFFAOYSA-N
MW429.48 g/mol
LogP3.73
Rot. Bonds6

About N-[4-[[3-(4-methoxyphenyl)prop-2-enoylamino]carbamoyl]phenyl]-3-methylbenzamide

N-[4-[[3-(4-methoxyphenyl)prop-2-enoylamino]carbamoyl]phenyl]-3-methylbenzamide (PubChem CID 3316450) has the molecular formula C25H23N3O4 and a molecular weight of 429.48 g/mol. Its IUPAC name is N-[4-[[3-(4-methoxyphenyl)prop-2-enoylamino]carbamoyl]phenyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[4-[[3-(4-methoxyphenyl)prop-2-enoylamino]carbamoyl]phenyl]-3-methylbenzamide
PubChem CID3316450
Molecular FormulaC25H23N3O4
Molecular Weight429.48 g/mol
Exact Mass429.17
IUPAC NameN-[4-[[3-(4-methoxyphenyl)prop-2-enoylamino]carbamoyl]phenyl]-3-methylbenzamide
SMILESCOc1ccc(C=CC(=O)NNC(=O)c2ccc(NC(=O)c3cccc(C)c3)cc2)cc1
InChIInChI=1S/C25H23N3O4/c1-17-4-3-5-20(16-17)24(30)26-21-11-9-19(10-12-21)25(31)28-27-23(29)15-8-18-6-13-22(32-2)14-7-18/h3-16H,1-2H3,(H,26,30)(H,27,29)(H,28,31)
InChIKeySKTVUFCZPHZLQF-UHFFFAOYSA-N
XLogP3.73
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[[[2-(4-methoxyphenyl)acetyl]amino]carbamoyl]phenyl]-3-methylbenzamide
CID 3349610
3-methyl-N-[4-[[(3-methylbenzoyl)amino]carbamoyl]phenyl]benzamide
CID 3426380
methyl 4-[[[4-[(3-methylbenzoyl)amino]benzoyl]amino]carbamoyl]benzoate
CID 17178369
N-[4-[[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]carbamoyl]phenyl]-3-methylbenzamide
CID 17195879
4-tert-butyl-N-[4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]benzamide
CID 17235009
N-[4-[[(4-methoxybenzoyl)amino]carbamoyl]phenyl]benzamide
CID 1246678
N-[4-[[3-(4-fluorophenyl)prop-2-enoylamino]carbamoyl]phenyl]benzamide
CID 3299354
(E)-3-(4-methoxyphenyl)-N'-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]prop-2-enehydrazide
CID 21406103
4-methoxy-N'-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]benzohydrazide
CID 7948325
3-[3-(hydroxyamino)-3-oxoprop-1-enyl]-N-(3-methoxyphenyl)benzamide
CID 174203715
3-methyl-N-[4-[(propanoylamino)carbamoyl]phenyl]benzamide
CID 909687
4-methoxy-N'-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]benzohydrazide
CID 926990

Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-(4-methoxyphenyl)prop-2-enoylamino]carbamoyl]phenyl]-3-methylbenzamide?
The IUPAC name of N-[4-[[3-(4-methoxyphenyl)prop-2-enoylamino]carbamoyl]phenyl]-3-methylbenzamide (CID 3316450) is N-[4-[[3-(4-methoxyphenyl)prop-2-enoylamino]carbamoyl]phenyl]-3-methylbenzamide.
What is the SMILES notation for N-[4-[[3-(4-methoxyphenyl)prop-2-enoylamino]carbamoyl]phenyl]-3-methylbenzamide?
The canonical SMILES for N-[4-[[3-(4-methoxyphenyl)prop-2-enoylamino]carbamoyl]phenyl]-3-methylbenzamide is COc1ccc(C=CC(=O)NNC(=O)c2ccc(NC(=O)c3cccc(C)c3)cc2)cc1.
What is the InChIKey of N-[4-[[3-(4-methoxyphenyl)prop-2-enoylamino]carbamoyl]phenyl]-3-methylbenzamide?
The InChIKey is SKTVUFCZPHZLQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O4/c1-17-4-3-5-20(16-17)24(30)26-21-11-9-19(10-12-21)25(31)28-27-23(29)15-8-18-6-13-22(32-2)14-7-18/h3-16H,1-2H3,(H,26,30)(H,27,29)(H,28,31).
What are the key properties of N-[4-[[3-(4-methoxyphenyl)prop-2-enoylamino]carbamoyl]phenyl]-3-methylbenzamide?
N-[4-[[3-(4-methoxyphenyl)prop-2-enoylamino]carbamoyl]phenyl]-3-methylbenzamide has a molecular weight of 429.48 g/mol, XLogP of 3.73, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-(4-methoxyphenyl)prop-2-enoylamino]carbamoyl]phenyl]-3-methylbenzamide is sourced from PubChem (CID 3316450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).