N-[3-[1-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]-methylamino]ethyl]phenyl]benzamide

C25H23ClN2O2 — CID 46533575

IUPACN-[3-[1-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]-methylamino]ethyl]phenyl]benzamide
SMILESCC(c1cccc(NC(=O)c2ccccc2)c1)N(C)C(=O)/C=C/c1ccccc1Cl
InChIInChI=1S/C25H23ClN2O2/c1-18(28(2)24(29)16-15-19-9-6-7-14-23(19)26)21-12-8-13-22(17-21)27-25(30)20-10-4-3-5-11-20/h3-18H,1-2H3,(H,27,30)/b16-15+
InChIKeyAYNCYYOJBQUSBU-FOCLMDBBSA-N
MW418.92 g/mol
LogP5.83
Rot. Bonds6

About N-[3-[1-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]-methylamino]ethyl]phenyl]benzamide

N-[3-[1-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]-methylamino]ethyl]phenyl]benzamide (PubChem CID 46533575) has the molecular formula C25H23ClN2O2 and a molecular weight of 418.92 g/mol. Its IUPAC name is N-[3-[1-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]-methylamino]ethyl]phenyl]benzamide.

Molecular Properties

Compound NameN-[3-[1-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]-methylamino]ethyl]phenyl]benzamide
PubChem CID46533575
Molecular FormulaC25H23ClN2O2
Molecular Weight418.92 g/mol
Exact Mass418.14
IUPAC NameN-[3-[1-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]-methylamino]ethyl]phenyl]benzamide
SMILESCC(c1cccc(NC(=O)c2ccccc2)c1)N(C)C(=O)/C=C/c1ccccc1Cl
InChIInChI=1S/C25H23ClN2O2/c1-18(28(2)24(29)16-15-19-9-6-7-14-23(19)26)21-12-8-13-22(17-21)27-25(30)20-10-4-3-5-11-20/h3-18H,1-2H3,(H,27,30)/b16-15+
InChIKeyAYNCYYOJBQUSBU-FOCLMDBBSA-N
XLogP5.83
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.92
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-benzamido-N-[1-(3-benzamidophenyl)ethyl]-N-methylbenzamide
CID 46537045
N-[3-[(1S)-1-[cyclopentanecarbonyl(methyl)amino]ethyl]phenyl]benzamide
CID 51930710
N-[1-(3-benzamidophenyl)ethyl]-N-methyl-3-nitrobenzamide
CID 46533511
tert-butyl N-[3-[1-(3-benzamidophenyl)ethyl-methylcarbamoyl]phenyl]carbamate
CID 46533494
N-[(1R)-1-(3-benzamidophenyl)ethyl]-N,3-dimethyl-1,2-oxazole-5-carboxamide
CID 31870185
N-[1-(3-benzamidophenyl)ethyl]-N-methylpyridine-3-carboxamide
CID 46514714
N-[3-[1-[[2-(3-fluorophenyl)acetyl]-methylamino]ethyl]phenyl]benzamide
CID 46537955
N-[(1R)-1-(3-benzamidophenyl)ethyl]-3-methoxy-N,4-dimethylbenzamide
CID 31870263
N-[3-[(1R)-1-[methyl-[2-(4-nitrophenyl)acetyl]amino]ethyl]phenyl]benzamide
CID 34215372
N-[(1R)-1-(3-benzamidophenyl)ethyl]-N-methyl-3H-benzimidazole-5-carboxamide
CID 31869991
N-[3-[(1R)-1-[cyclopentylmethylcarbamoyl(methyl)amino]ethyl]phenyl]benzamide
CID 94122244
N-[3-[1-[4-(4-methoxyphenoxy)butanoyl-methylamino]ethyl]phenyl]benzamide
CID 46533483

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]-methylamino]ethyl]phenyl]benzamide?
The IUPAC name of N-[3-[1-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]-methylamino]ethyl]phenyl]benzamide (CID 46533575) is N-[3-[1-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]-methylamino]ethyl]phenyl]benzamide.
What is the SMILES notation for N-[3-[1-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]-methylamino]ethyl]phenyl]benzamide?
The canonical SMILES for N-[3-[1-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]-methylamino]ethyl]phenyl]benzamide is CC(c1cccc(NC(=O)c2ccccc2)c1)N(C)C(=O)/C=C/c1ccccc1Cl.
What is the InChIKey of N-[3-[1-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]-methylamino]ethyl]phenyl]benzamide?
The InChIKey is AYNCYYOJBQUSBU-FOCLMDBBSA-N. The full InChI is InChI=1S/C25H23ClN2O2/c1-18(28(2)24(29)16-15-19-9-6-7-14-23(19)26)21-12-8-13-22(17-21)27-25(30)20-10-4-3-5-11-20/h3-18H,1-2H3,(H,27,30)/b16-15+.
What are the key properties of N-[3-[1-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]-methylamino]ethyl]phenyl]benzamide?
N-[3-[1-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]-methylamino]ethyl]phenyl]benzamide has a molecular weight of 418.92 g/mol, XLogP of 5.83, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]-methylamino]ethyl]phenyl]benzamide is sourced from PubChem (CID 46533575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).