4-(3-methylbutanoylamino)-N-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]benzamide

C22H25N3O2 — CID 6117811

IUPAC4-(3-methylbutanoylamino)-N-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]benzamide
SMILESCC(/C=C/c1ccccc1)=N\NC(=O)c1ccc(NC(=O)CC(C)C)cc1
InChIInChI=1S/C22H25N3O2/c1-16(2)15-21(26)23-20-13-11-19(12-14-20)22(27)25-24-17(3)9-10-18-7-5-4-6-8-18/h4-14,16H,15H2,1-3H3,(H,23,26)(H,25,27)/b10-9+,24-17+
InChIKeyIBTCJDKSVQBLNA-OLWBIZNASA-N
MW363.46 g/mol
LogP4.49
Rot. Bonds7

About 4-(3-methylbutanoylamino)-N-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]benzamide

4-(3-methylbutanoylamino)-N-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]benzamide (PubChem CID 6117811) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is 4-(3-methylbutanoylamino)-N-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]benzamide.

Molecular Properties

Compound Name4-(3-methylbutanoylamino)-N-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]benzamide
PubChem CID6117811
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC Name4-(3-methylbutanoylamino)-N-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]benzamide
SMILESCC(/C=C/c1ccccc1)=N\NC(=O)c1ccc(NC(=O)CC(C)C)cc1
InChIInChI=1S/C22H25N3O2/c1-16(2)15-21(26)23-20-13-11-19(12-14-20)22(27)25-24-17(3)9-10-18-7-5-4-6-8-18/h4-14,16H,15H2,1-3H3,(H,23,26)(H,25,27)/b10-9+,24-17+
InChIKeyIBTCJDKSVQBLNA-OLWBIZNASA-N
XLogP4.49
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 54.49
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-(octanoylamino)-N-[[(E)-4-phenylbut-3-en-2-ylidene]amino]benzamide
CID 129437818
4-(3-methylbutanoylamino)-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]benzamide
CID 17234592
N-[[(E)-4-phenylbut-3-en-2-ylidene]amino]benzamide
CID 724511
4-bromo-N-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]benzamide
CID 6948702
4-bromo-N-(4-phenylbut-3-en-2-ylideneamino)benzamide
CID 834129
N-[(E)-[(Z)-1,3-diphenylprop-2-enylidene]amino]-4-(propanoylamino)benzamide
CID 93028204
4-methoxy-N-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]benzamide
CID 7348333
4-(3-methylbutanoylamino)-N-(2-phenylethylideneamino)benzamide
CID 4922545
4-acetamido-N-(1,3-diphenylprop-2-enylideneamino)benzamide
CID 4510499
4-(butanoylamino)-N-(1,3-diphenylprop-2-enylideneamino)benzamide
CID 3384778
N-[4-(3-methylbutanoylamino)phenyl]-4-[[(E)-2-phenylethenyl]sulfonylamino]benzamide
CID 33033292

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylbutanoylamino)-N-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]benzamide?
The IUPAC name of 4-(3-methylbutanoylamino)-N-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]benzamide (CID 6117811) is 4-(3-methylbutanoylamino)-N-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]benzamide.
What is the SMILES notation for 4-(3-methylbutanoylamino)-N-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]benzamide?
The canonical SMILES for 4-(3-methylbutanoylamino)-N-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]benzamide is CC(/C=C/c1ccccc1)=N\NC(=O)c1ccc(NC(=O)CC(C)C)cc1.
What is the InChIKey of 4-(3-methylbutanoylamino)-N-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]benzamide?
The InChIKey is IBTCJDKSVQBLNA-OLWBIZNASA-N. The full InChI is InChI=1S/C22H25N3O2/c1-16(2)15-21(26)23-20-13-11-19(12-14-20)22(27)25-24-17(3)9-10-18-7-5-4-6-8-18/h4-14,16H,15H2,1-3H3,(H,23,26)(H,25,27)/b10-9+,24-17+.
What are the key properties of 4-(3-methylbutanoylamino)-N-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]benzamide?
4-(3-methylbutanoylamino)-N-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]benzamide has a molecular weight of 363.46 g/mol, XLogP of 4.49, 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)-4-phenylbut-3-en-2-ylidene]amino]benzamide is sourced from PubChem (CID 6117811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).