N-[(E)-3-(benzylamino)-3-oxo-1-phenylprop-1-en-2-yl]-4-methylbenzamide

C24H22N2O2 — CID 2252632

IUPACN-[(E)-3-(benzylamino)-3-oxo-1-phenylprop-1-en-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N/C(=C/c2ccccc2)C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C24H22N2O2/c1-18-12-14-21(15-13-18)23(27)26-22(16-19-8-4-2-5-9-19)24(28)25-17-20-10-6-3-7-11-20/h2-16H,17H2,1H3,(H,25,28)(H,26,27)/b22-16+
InChIKeyKKNVVNARXXETQV-CJLVFECKSA-N
MW370.45 g/mol
LogP4.08
Rot. Bonds6

About N-[(E)-3-(benzylamino)-3-oxo-1-phenylprop-1-en-2-yl]-4-methylbenzamide

N-[(E)-3-(benzylamino)-3-oxo-1-phenylprop-1-en-2-yl]-4-methylbenzamide (PubChem CID 2252632) has the molecular formula C24H22N2O2 and a molecular weight of 370.45 g/mol. Its IUPAC name is N-[(E)-3-(benzylamino)-3-oxo-1-phenylprop-1-en-2-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[(E)-3-(benzylamino)-3-oxo-1-phenylprop-1-en-2-yl]-4-methylbenzamide
PubChem CID2252632
Molecular FormulaC24H22N2O2
Molecular Weight370.45 g/mol
Exact Mass370.17
IUPAC NameN-[(E)-3-(benzylamino)-3-oxo-1-phenylprop-1-en-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N/C(=C/c2ccccc2)C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C24H22N2O2/c1-18-12-14-21(15-13-18)23(27)26-22(16-19-8-4-2-5-9-19)24(28)25-17-20-10-6-3-7-11-20/h2-16H,17H2,1H3,(H,25,28)(H,26,27)/b22-16+
InChIKeyKKNVVNARXXETQV-CJLVFECKSA-N
XLogP4.08
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-3-(benzylamino)-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 7463615
N-[(Z)-3-(ethylamino)-3-oxo-1-phenylprop-1-en-2-yl]-4-methylbenzamide
CID 2186045
N-[3-(benzylamino)-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 1189200
N-[3-(furan-2-ylmethylamino)-3-oxo-1-phenylprop-1-en-2-yl]-4-methylbenzamide
CID 1100468
N-[(E)-3-(benzylamino)-1-(4-bromophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 5438976
4-methyl-N-[(Z)-3-oxo-1-(3-phenoxyphenyl)-3-(pyridin-4-ylmethylamino)prop-1-en-2-yl]benzamide
CID 2891594
4-methyl-N-[(E)-3-(4-methylanilino)-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 6060583
N-[3-(benzylamino)-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]-4-bromobenzamide
CID 2910041
(2S)-2-[[(E)-2-[(4-methylbenzoyl)amino]-3-phenylprop-2-enoyl]amino]-3-phenylpropanoic acid
CID 2187662
N-[(E)-3-(benzylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-4-bromobenzamide
CID 1316968
N-[(Z)-3-(benzylamino)-1-(1-ethylindol-3-yl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 46262121
N-[(Z)-3-(furan-2-ylmethylamino)-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 5441739

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-(benzylamino)-3-oxo-1-phenylprop-1-en-2-yl]-4-methylbenzamide?
The IUPAC name of N-[(E)-3-(benzylamino)-3-oxo-1-phenylprop-1-en-2-yl]-4-methylbenzamide (CID 2252632) is N-[(E)-3-(benzylamino)-3-oxo-1-phenylprop-1-en-2-yl]-4-methylbenzamide.
What is the SMILES notation for N-[(E)-3-(benzylamino)-3-oxo-1-phenylprop-1-en-2-yl]-4-methylbenzamide?
The canonical SMILES for N-[(E)-3-(benzylamino)-3-oxo-1-phenylprop-1-en-2-yl]-4-methylbenzamide is Cc1ccc(C(=O)N/C(=C/c2ccccc2)C(=O)NCc2ccccc2)cc1.
What is the InChIKey of N-[(E)-3-(benzylamino)-3-oxo-1-phenylprop-1-en-2-yl]-4-methylbenzamide?
The InChIKey is KKNVVNARXXETQV-CJLVFECKSA-N. The full InChI is InChI=1S/C24H22N2O2/c1-18-12-14-21(15-13-18)23(27)26-22(16-19-8-4-2-5-9-19)24(28)25-17-20-10-6-3-7-11-20/h2-16H,17H2,1H3,(H,25,28)(H,26,27)/b22-16+.
What are the key properties of N-[(E)-3-(benzylamino)-3-oxo-1-phenylprop-1-en-2-yl]-4-methylbenzamide?
N-[(E)-3-(benzylamino)-3-oxo-1-phenylprop-1-en-2-yl]-4-methylbenzamide has a molecular weight of 370.45 g/mol, XLogP of 4.08, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-(benzylamino)-3-oxo-1-phenylprop-1-en-2-yl]-4-methylbenzamide is sourced from PubChem (CID 2252632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).