4-[[(E)-3-(2-cyanophenyl)prop-2-enoyl]amino]-N-(2-methylbutan-2-yl)benzamide

C22H23N3O2 — CID 55892218

IUPAC4-[[(E)-3-(2-cyanophenyl)prop-2-enoyl]amino]-N-(2-methylbutan-2-yl)benzamide
SMILESCCC(C)(C)NC(=O)c1ccc(NC(=O)/C=C/c2ccccc2C#N)cc1
InChIInChI=1S/C22H23N3O2/c1-4-22(2,3)25-21(27)17-9-12-19(13-10-17)24-20(26)14-11-16-7-5-6-8-18(16)15-23/h5-14H,4H2,1-3H3,(H,24,26)(H,25,27)/b14-11+
InChIKeyNZQSPCDOULHALK-SDNWHVSQSA-N
MW361.45 g/mol
LogP4.13
Rot. Bonds6

About 4-[[(E)-3-(2-cyanophenyl)prop-2-enoyl]amino]-N-(2-methylbutan-2-yl)benzamide

4-[[(E)-3-(2-cyanophenyl)prop-2-enoyl]amino]-N-(2-methylbutan-2-yl)benzamide (PubChem CID 55892218) has the molecular formula C22H23N3O2 and a molecular weight of 361.45 g/mol. Its IUPAC name is 4-[[(E)-3-(2-cyanophenyl)prop-2-enoyl]amino]-N-(2-methylbutan-2-yl)benzamide.

Molecular Properties

Compound Name4-[[(E)-3-(2-cyanophenyl)prop-2-enoyl]amino]-N-(2-methylbutan-2-yl)benzamide
PubChem CID55892218
Molecular FormulaC22H23N3O2
Molecular Weight361.45 g/mol
Exact Mass361.18
IUPAC Name4-[[(E)-3-(2-cyanophenyl)prop-2-enoyl]amino]-N-(2-methylbutan-2-yl)benzamide
SMILESCCC(C)(C)NC(=O)c1ccc(NC(=O)/C=C/c2ccccc2C#N)cc1
InChIInChI=1S/C22H23N3O2/c1-4-22(2,3)25-21(27)17-9-12-19(13-10-17)24-20(26)14-11-16-7-5-6-8-18(16)15-23/h5-14H,4H2,1-3H3,(H,24,26)(H,25,27)/b14-11+
InChIKeyNZQSPCDOULHALK-SDNWHVSQSA-N
XLogP4.13
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[[(E)-3-(2-cyanophenyl)prop-2-enoyl]amino]-N-(2-methylbutan-2-yl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-(2-cyanophenyl)-N-[3-(diethylsulfamoyl)-4-methylphenyl]prop-2-enamide
CID 55464461
(E)-3-(2-cyanophenyl)-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]prop-2-enamide
CID 55962874
(E)-N-(1-benzothiophen-5-yl)-3-(2-cyanophenyl)prop-2-enamide
CID 55477748
4-amino-N-[4-(2-methylbutan-2-ylcarbamoyl)phenyl]benzamide
CID 119738238
4-[(2-aminoacetyl)amino]-N-(2-methylbutan-2-yl)benzamide
CID 119297460
N-[4-(2-methylbutan-2-ylcarbamoyl)phenyl]naphthalene-1-carboxamide
CID 60533340
4-[[(2S)-1-cyanopropan-2-yl]carbamoylamino]-N-(2-methylbutan-2-yl)benzamide
CID 99703287
4-[(3-amino-2-methyl-3-phenylpropanoyl)amino]-N-(2-methylbutan-2-yl)benzamide
CID 119738242
4-tert-butyl-N-[4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]benzamide
CID 17234965
(E)-3-(2-cyanophenyl)-N-[1-[2-(diethylamino)ethyl]pyrazol-4-yl]prop-2-enamide
CID 51095084
4-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 45426859
(E)-3-(2-cyanophenyl)-N-[4-(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)phenyl]prop-2-enamide
CID 55799287

Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-3-(2-cyanophenyl)prop-2-enoyl]amino]-N-(2-methylbutan-2-yl)benzamide?
The IUPAC name of 4-[[(E)-3-(2-cyanophenyl)prop-2-enoyl]amino]-N-(2-methylbutan-2-yl)benzamide (CID 55892218) is 4-[[(E)-3-(2-cyanophenyl)prop-2-enoyl]amino]-N-(2-methylbutan-2-yl)benzamide.
What is the SMILES notation for 4-[[(E)-3-(2-cyanophenyl)prop-2-enoyl]amino]-N-(2-methylbutan-2-yl)benzamide?
The canonical SMILES for 4-[[(E)-3-(2-cyanophenyl)prop-2-enoyl]amino]-N-(2-methylbutan-2-yl)benzamide is CCC(C)(C)NC(=O)c1ccc(NC(=O)/C=C/c2ccccc2C#N)cc1.
What is the InChIKey of 4-[[(E)-3-(2-cyanophenyl)prop-2-enoyl]amino]-N-(2-methylbutan-2-yl)benzamide?
The InChIKey is NZQSPCDOULHALK-SDNWHVSQSA-N. The full InChI is InChI=1S/C22H23N3O2/c1-4-22(2,3)25-21(27)17-9-12-19(13-10-17)24-20(26)14-11-16-7-5-6-8-18(16)15-23/h5-14H,4H2,1-3H3,(H,24,26)(H,25,27)/b14-11+.
What are the key properties of 4-[[(E)-3-(2-cyanophenyl)prop-2-enoyl]amino]-N-(2-methylbutan-2-yl)benzamide?
4-[[(E)-3-(2-cyanophenyl)prop-2-enoyl]amino]-N-(2-methylbutan-2-yl)benzamide has a molecular weight of 361.45 g/mol, XLogP of 4.13, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-3-(2-cyanophenyl)prop-2-enoyl]amino]-N-(2-methylbutan-2-yl)benzamide is sourced from PubChem (CID 55892218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).