N-methyl-4-[(E)-3-[4-(3-methylbutanoylamino)anilino]-3-oxoprop-1-enyl]benzamide

C22H25N3O3 — CID 46556757

IUPACN-methyl-4-[(E)-3-[4-(3-methylbutanoylamino)anilino]-3-oxoprop-1-enyl]benzamide
SMILESCNC(=O)c1ccc(/C=C/C(=O)Nc2ccc(NC(=O)CC(C)C)cc2)cc1
InChIInChI=1S/C22H25N3O3/c1-15(2)14-21(27)25-19-11-9-18(10-12-19)24-20(26)13-6-16-4-7-17(8-5-16)22(28)23-3/h4-13,15H,14H2,1-3H3,(H,23,28)(H,24,26)(H,25,27)/b13-6+
InChIKeyKQWMIUIQZPGNIM-AWNIVKPZSA-N
MW379.46 g/mol
LogP3.68
Rot. Bonds7

About N-methyl-4-[(E)-3-[4-(3-methylbutanoylamino)anilino]-3-oxoprop-1-enyl]benzamide

N-methyl-4-[(E)-3-[4-(3-methylbutanoylamino)anilino]-3-oxoprop-1-enyl]benzamide (PubChem CID 46556757) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is N-methyl-4-[(E)-3-[4-(3-methylbutanoylamino)anilino]-3-oxoprop-1-enyl]benzamide.

Molecular Properties

Compound NameN-methyl-4-[(E)-3-[4-(3-methylbutanoylamino)anilino]-3-oxoprop-1-enyl]benzamide
PubChem CID46556757
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC NameN-methyl-4-[(E)-3-[4-(3-methylbutanoylamino)anilino]-3-oxoprop-1-enyl]benzamide
SMILESCNC(=O)c1ccc(/C=C/C(=O)Nc2ccc(NC(=O)CC(C)C)cc2)cc1
InChIInChI=1S/C22H25N3O3/c1-15(2)14-21(27)25-19-11-9-18(10-12-19)24-20(26)13-6-16-4-7-17(8-5-16)22(28)23-3/h4-13,15H,14H2,1-3H3,(H,23,28)(H,24,26)(H,25,27)/b13-6+
InChIKeyKQWMIUIQZPGNIM-AWNIVKPZSA-N
XLogP3.68
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-3-(4-acetamidoanilino)-3-oxoprop-1-enyl]-N-methylbenzamide
CID 134040656
N-methyl-4-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]benzamide
CID 9164572
4-[(E)-3-[4-(carbamoylamino)anilino]-3-oxoprop-1-enyl]-N-methylbenzamide
CID 46557826
4-[3-[[2-(4-bromoanilino)-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide
CID 55878504
3-methyl-N-[4-[(E)-3-methylbut-1-enyl]phenyl]butanamide
CID 59463422
N-[[(1E,4E)-1,5-diphenylpenta-1,4-dien-3-ylidene]amino]-4-(3-methylbutanoylamino)benzamide
CID 6117901
3-methyl-N-[4-[[[(E)-3-(4-nitrophenyl)prop-2-enoyl]carbamothioylamino]carbamoyl]phenyl]butanamide
CID 17187397
4-[3-(ethylamino)butanoylamino]-N-methylbenzamide
CID 62837204
4-(3-methylbutanoylamino)-N-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]benzamide
CID 6117811
4-(3-methylbutanoylamino)-N-propan-2-ylbenzamide
CID 47294536
4-[(E)-3-(butan-2-ylamino)-3-oxoprop-1-enyl]-N-methylbenzamide
CID 134034315
4-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]-N-methylbenzamide
CID 24635591

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[(E)-3-[4-(3-methylbutanoylamino)anilino]-3-oxoprop-1-enyl]benzamide?
The IUPAC name of N-methyl-4-[(E)-3-[4-(3-methylbutanoylamino)anilino]-3-oxoprop-1-enyl]benzamide (CID 46556757) is N-methyl-4-[(E)-3-[4-(3-methylbutanoylamino)anilino]-3-oxoprop-1-enyl]benzamide.
What is the SMILES notation for N-methyl-4-[(E)-3-[4-(3-methylbutanoylamino)anilino]-3-oxoprop-1-enyl]benzamide?
The canonical SMILES for N-methyl-4-[(E)-3-[4-(3-methylbutanoylamino)anilino]-3-oxoprop-1-enyl]benzamide is CNC(=O)c1ccc(/C=C/C(=O)Nc2ccc(NC(=O)CC(C)C)cc2)cc1.
What is the InChIKey of N-methyl-4-[(E)-3-[4-(3-methylbutanoylamino)anilino]-3-oxoprop-1-enyl]benzamide?
The InChIKey is KQWMIUIQZPGNIM-AWNIVKPZSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-15(2)14-21(27)25-19-11-9-18(10-12-19)24-20(26)13-6-16-4-7-17(8-5-16)22(28)23-3/h4-13,15H,14H2,1-3H3,(H,23,28)(H,24,26)(H,25,27)/b13-6+.
What are the key properties of N-methyl-4-[(E)-3-[4-(3-methylbutanoylamino)anilino]-3-oxoprop-1-enyl]benzamide?
N-methyl-4-[(E)-3-[4-(3-methylbutanoylamino)anilino]-3-oxoprop-1-enyl]benzamide has a molecular weight of 379.46 g/mol, XLogP of 3.68, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[(E)-3-[4-(3-methylbutanoylamino)anilino]-3-oxoprop-1-enyl]benzamide is sourced from PubChem (CID 46556757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).