4-(3-methylbutanoylamino)-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]benzamide

C21H23N3O2 — CID 17234592

IUPAC4-(3-methylbutanoylamino)-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]benzamide
SMILESCC(C)CC(=O)Nc1ccc(C(=O)N/N=C/C=C/c2ccccc2)cc1
InChIInChI=1S/C21H23N3O2/c1-16(2)15-20(25)23-19-12-10-18(11-13-19)21(26)24-22-14-6-9-17-7-4-3-5-8-17/h3-14,16H,15H2,1-2H3,(H,23,25)(H,24,26)/b9-6+,22-14+
InChIKeyUNNBDDSFQSOTFP-HSRIELGNSA-N
MW349.43 g/mol
LogP4.10
Rot. Bonds7

About 4-(3-methylbutanoylamino)-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]benzamide

4-(3-methylbutanoylamino)-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]benzamide (PubChem CID 17234592) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is 4-(3-methylbutanoylamino)-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]benzamide.

Molecular Properties

Compound Name4-(3-methylbutanoylamino)-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]benzamide
PubChem CID17234592
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Name4-(3-methylbutanoylamino)-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]benzamide
SMILESCC(C)CC(=O)Nc1ccc(C(=O)N/N=C/C=C/c2ccccc2)cc1
InChIInChI=1S/C21H23N3O2/c1-16(2)15-20(25)23-19-12-10-18(11-13-19)21(26)24-22-14-6-9-17-7-4-3-5-8-17/h3-14,16H,15H2,1-2H3,(H,23,25)(H,24,26)/b9-6+,22-14+
InChIKeyUNNBDDSFQSOTFP-HSRIELGNSA-N
XLogP4.10
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[(1E,4E)-1,5-diphenylpenta-1,4-dien-3-ylidene]amino]-4-(3-methylbutanoylamino)benzamide
CID 6117901
4-benzamido-N-(cinnamylideneamino)benzamide
CID 5097860
4-(3-methylbutanoylamino)-N-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]benzamide
CID 6117811
4-(3-methylbutanoylamino)-N-(2-phenylethylideneamino)benzamide
CID 4922545
4-(cyclopropanecarbonylamino)-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]benzamide
CID 17234587
N-[4-(3-methylbutanoylamino)phenyl]-4-[[(E)-2-phenylethenyl]sulfonylamino]benzamide
CID 33033292
4-(cyclohexanecarbonylamino)-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]benzamide
CID 17234588
4-(3-methylbutanoylamino)-N-[[3-(trifluoromethyl)phenyl]methylideneamino]benzamide
CID 4924445
N-[(Z)-furan-3-ylmethylideneamino]-4-(3-methylbutanoylamino)benzamide
CID 6231536
4-chloro-N-[1-(2-cinnamylidenehydrazinyl)-4-methyl-1-oxopentan-2-yl]benzamide
CID 4653495
4-nitro-N-[(E)-[(Z)-3-phenylprop-2-enylidene]amino]benzamide
CID 92529886
N-methyl-4-[(E)-3-[4-(3-methylbutanoylamino)anilino]-3-oxoprop-1-enyl]benzamide
CID 46556757

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylbutanoylamino)-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]benzamide?
The IUPAC name of 4-(3-methylbutanoylamino)-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]benzamide (CID 17234592) is 4-(3-methylbutanoylamino)-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]benzamide.
What is the SMILES notation for 4-(3-methylbutanoylamino)-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]benzamide?
The canonical SMILES for 4-(3-methylbutanoylamino)-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]benzamide is CC(C)CC(=O)Nc1ccc(C(=O)N/N=C/C=C/c2ccccc2)cc1.
What is the InChIKey of 4-(3-methylbutanoylamino)-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]benzamide?
The InChIKey is UNNBDDSFQSOTFP-HSRIELGNSA-N. The full InChI is InChI=1S/C21H23N3O2/c1-16(2)15-20(25)23-19-12-10-18(11-13-19)21(26)24-22-14-6-9-17-7-4-3-5-8-17/h3-14,16H,15H2,1-2H3,(H,23,25)(H,24,26)/b9-6+,22-14+.
What are the key properties of 4-(3-methylbutanoylamino)-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]benzamide?
4-(3-methylbutanoylamino)-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]benzamide has a molecular weight of 349.43 g/mol, XLogP of 4.10, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylbutanoylamino)-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]benzamide is sourced from PubChem (CID 17234592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).