N-[(1S)-1-(3-chloroanilino)-2-oxo-2-phenylethyl]-4-methoxybenzamide

C22H19ClN2O3 — CID 985155

IUPACN-[(1S)-1-(3-chloroanilino)-2-oxo-2-phenylethyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)N[C@H](Nc2cccc(Cl)c2)C(=O)c2ccccc2)cc1
InChIInChI=1S/C22H19ClN2O3/c1-28-19-12-10-16(11-13-19)22(27)25-21(20(26)15-6-3-2-4-7-15)24-18-9-5-8-17(23)14-18/h2-14,21,24H,1H3,(H,25,27)/t21-/m0/s1
InChIKeyPBGLIUOCXGOQFP-NRFANRHFSA-N
MW394.86 g/mol
LogP4.40
Rot. Bonds7

About N-[(1S)-1-(3-chloroanilino)-2-oxo-2-phenylethyl]-4-methoxybenzamide

N-[(1S)-1-(3-chloroanilino)-2-oxo-2-phenylethyl]-4-methoxybenzamide (PubChem CID 985155) has the molecular formula C22H19ClN2O3 and a molecular weight of 394.86 g/mol. Its IUPAC name is N-[(1S)-1-(3-chloroanilino)-2-oxo-2-phenylethyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[(1S)-1-(3-chloroanilino)-2-oxo-2-phenylethyl]-4-methoxybenzamide
PubChem CID985155
Molecular FormulaC22H19ClN2O3
Molecular Weight394.86 g/mol
Exact Mass394.11
IUPAC NameN-[(1S)-1-(3-chloroanilino)-2-oxo-2-phenylethyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)N[C@H](Nc2cccc(Cl)c2)C(=O)c2ccccc2)cc1
InChIInChI=1S/C22H19ClN2O3/c1-28-19-12-10-16(11-13-19)22(27)25-21(20(26)15-6-3-2-4-7-15)24-18-9-5-8-17(23)14-18/h2-14,21,24H,1H3,(H,25,27)/t21-/m0/s1
InChIKeyPBGLIUOCXGOQFP-NRFANRHFSA-N
XLogP4.40
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.86
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[(1R)-1-anilino-2-oxo-2-phenylethyl]-4-methoxybenzamide
CID 978963
N-[(1R)-1-(3-chloroanilino)-2-oxo-2-phenylethyl]furan-2-carboxamide
CID 984730
N-[(1S)-2-(4-chlorophenyl)-1-(4-methoxyphenyl)-2-oxoethyl]benzamide
CID 102217695
2-(3-chloroanilino)-2-(4-methoxyphenyl)acetic acid
CID 60990738
2-(3-chloroanilino)-1,3-diphenylpropane-1,3-dione
CID 123487664
N-[(1S)-1-(4-methoxyanilino)-2-oxo-2-phenylethyl]furan-2-carboxamide
CID 984908
N-[(1S)-1-(3-chloroanilino)-2-(4-methylphenyl)-2-oxoethyl]furan-2-carboxamide
CID 1120897
4-bromo-N-[1-[(4-methoxyphenyl)carbamothioylamino]-2-oxo-2-phenylethyl]benzamide
CID 56697874
N-[(1R)-2-oxo-2-phenyl-1-[3-(trifluoromethyl)anilino]ethyl]benzamide
CID 1271854
N-[(1S)-1-(2-methoxyanilino)-2-oxo-2-phenylethyl]benzamide
CID 1085147
N-[1-(2-methoxyanilino)-2-oxo-2-phenylethyl]benzamide
CID 3154287
methyl N-[(1S)-1-anilino-2-oxo-2-phenylethyl]carbamate
CID 7085514

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3-chloroanilino)-2-oxo-2-phenylethyl]-4-methoxybenzamide?
The IUPAC name of N-[(1S)-1-(3-chloroanilino)-2-oxo-2-phenylethyl]-4-methoxybenzamide (CID 985155) is N-[(1S)-1-(3-chloroanilino)-2-oxo-2-phenylethyl]-4-methoxybenzamide.
What is the SMILES notation for N-[(1S)-1-(3-chloroanilino)-2-oxo-2-phenylethyl]-4-methoxybenzamide?
The canonical SMILES for N-[(1S)-1-(3-chloroanilino)-2-oxo-2-phenylethyl]-4-methoxybenzamide is COc1ccc(C(=O)N[C@H](Nc2cccc(Cl)c2)C(=O)c2ccccc2)cc1.
What is the InChIKey of N-[(1S)-1-(3-chloroanilino)-2-oxo-2-phenylethyl]-4-methoxybenzamide?
The InChIKey is PBGLIUOCXGOQFP-NRFANRHFSA-N. The full InChI is InChI=1S/C22H19ClN2O3/c1-28-19-12-10-16(11-13-19)22(27)25-21(20(26)15-6-3-2-4-7-15)24-18-9-5-8-17(23)14-18/h2-14,21,24H,1H3,(H,25,27)/t21-/m0/s1.
What are the key properties of N-[(1S)-1-(3-chloroanilino)-2-oxo-2-phenylethyl]-4-methoxybenzamide?
N-[(1S)-1-(3-chloroanilino)-2-oxo-2-phenylethyl]-4-methoxybenzamide has a molecular weight of 394.86 g/mol, XLogP of 4.40, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3-chloroanilino)-2-oxo-2-phenylethyl]-4-methoxybenzamide is sourced from PubChem (CID 985155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).