N-[4-[4-(2-anilino-2-oxo-1-phenylethyl)piperidin-1-yl]phenyl]-2-benzylbenzamide

C39H37N3O2 — CID 20773851

IUPACN-[4-[4-(2-anilino-2-oxo-1-phenylethyl)piperidin-1-yl]phenyl]-2-benzylbenzamide
SMILESO=C(Nc1ccc(N2CCC(C(C(=O)Nc3ccccc3)c3ccccc3)CC2)cc1)c1ccccc1Cc1ccccc1
InChIInChI=1S/C39H37N3O2/c43-38(36-19-11-10-16-32(36)28-29-12-4-1-5-13-29)40-34-20-22-35(23-21-34)42-26-24-31(25-27-42)37(30-14-6-2-7-15-30)39(44)41-33-17-8-3-9-18-33/h1-23,31,37H,24-28H2,(H,40,43)(H,41,44)
InChIKeyPSWZQIYIYYYJRP-UHFFFAOYSA-N
MW579.74 g/mol
LogP8.17
Rot. Bonds9

About N-[4-[4-(2-anilino-2-oxo-1-phenylethyl)piperidin-1-yl]phenyl]-2-benzylbenzamide

N-[4-[4-(2-anilino-2-oxo-1-phenylethyl)piperidin-1-yl]phenyl]-2-benzylbenzamide (PubChem CID 20773851) has the molecular formula C39H37N3O2 and a molecular weight of 579.74 g/mol. Its IUPAC name is N-[4-[4-(2-anilino-2-oxo-1-phenylethyl)piperidin-1-yl]phenyl]-2-benzylbenzamide.

Molecular Properties

Compound NameN-[4-[4-(2-anilino-2-oxo-1-phenylethyl)piperidin-1-yl]phenyl]-2-benzylbenzamide
PubChem CID20773851
Molecular FormulaC39H37N3O2
Molecular Weight579.74 g/mol
Exact Mass579.29
IUPAC NameN-[4-[4-(2-anilino-2-oxo-1-phenylethyl)piperidin-1-yl]phenyl]-2-benzylbenzamide
SMILESO=C(Nc1ccc(N2CCC(C(C(=O)Nc3ccccc3)c3ccccc3)CC2)cc1)c1ccccc1Cc1ccccc1
InChIInChI=1S/C39H37N3O2/c43-38(36-19-11-10-16-32(36)28-29-12-4-1-5-13-29)40-34-20-22-35(23-21-34)42-26-24-31(25-27-42)37(30-14-6-2-7-15-30)39(44)41-33-17-8-3-9-18-33/h1-23,31,37H,24-28H2,(H,40,43)(H,41,44)
InChIKeyPSWZQIYIYYYJRP-UHFFFAOYSA-N
XLogP8.17
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.74
LogP ≤ 58.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[4-[4-(2-anilino-2-oxo-1-phenylethyl)piperidin-1-yl]phenyl]-2-(3,5-dichlorophenyl)benzamide
CID 20773823
N-[4-[4-[2-(benzylamino)-2-oxo-1-phenylethyl]piperidin-1-yl]phenyl]benzamide
CID 58787317
N-[4-[4-(2-anilino-2-oxo-1-phenylethyl)piperidin-1-yl]phenyl]-2-(3-methylphenyl)benzamide
CID 20773857
2-[1-[4-[2-[2-(4-chlorophenyl)phenyl]-2-oxoethyl]phenyl]piperidin-4-yl]-N,2-diphenylacetamide
CID 58495987
N-[4-[4-[2-(benzylamino)-1-phenylprop-2-enyl]piperidin-1-yl]phenyl]-2-(2-methylphenyl)benzamide
CID 89016935
2-(3-aminophenyl)-N-[4-[4-[2-(benzylamino)-2-oxo-1-phenylethyl]piperidin-1-yl]phenyl]benzamide
CID 20773824
(2R)-2-cyclohexyl-N-(4-morpholin-4-ylphenyl)-2-phenylacetamide
CID 95989343
2-cyclopentyl-N,2-diphenylacetamide
CID 2794045
N-[4-(4-methylpiperidin-1-yl)phenyl]-2,2-diphenylacetamide
CID 19629747
2-benzyl-N-(4-phenoxyphenyl)benzamide
CID 7914966
2-(aminomethyl)-N-(4-piperidin-1-ylphenyl)benzamide
CID 110451835
methyl 3-methyl-2-[[2-phenyl-2-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]acetyl]amino]pentanoate
CID 59127999

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(2-anilino-2-oxo-1-phenylethyl)piperidin-1-yl]phenyl]-2-benzylbenzamide?
The IUPAC name of N-[4-[4-(2-anilino-2-oxo-1-phenylethyl)piperidin-1-yl]phenyl]-2-benzylbenzamide (CID 20773851) is N-[4-[4-(2-anilino-2-oxo-1-phenylethyl)piperidin-1-yl]phenyl]-2-benzylbenzamide.
What is the SMILES notation for N-[4-[4-(2-anilino-2-oxo-1-phenylethyl)piperidin-1-yl]phenyl]-2-benzylbenzamide?
The canonical SMILES for N-[4-[4-(2-anilino-2-oxo-1-phenylethyl)piperidin-1-yl]phenyl]-2-benzylbenzamide is O=C(Nc1ccc(N2CCC(C(C(=O)Nc3ccccc3)c3ccccc3)CC2)cc1)c1ccccc1Cc1ccccc1.
What is the InChIKey of N-[4-[4-(2-anilino-2-oxo-1-phenylethyl)piperidin-1-yl]phenyl]-2-benzylbenzamide?
The InChIKey is PSWZQIYIYYYJRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H37N3O2/c43-38(36-19-11-10-16-32(36)28-29-12-4-1-5-13-29)40-34-20-22-35(23-21-34)42-26-24-31(25-27-42)37(30-14-6-2-7-15-30)39(44)41-33-17-8-3-9-18-33/h1-23,31,37H,24-28H2,(H,40,43)(H,41,44).
What are the key properties of N-[4-[4-(2-anilino-2-oxo-1-phenylethyl)piperidin-1-yl]phenyl]-2-benzylbenzamide?
N-[4-[4-(2-anilino-2-oxo-1-phenylethyl)piperidin-1-yl]phenyl]-2-benzylbenzamide has a molecular weight of 579.74 g/mol, XLogP of 8.17, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(2-anilino-2-oxo-1-phenylethyl)piperidin-1-yl]phenyl]-2-benzylbenzamide is sourced from PubChem (CID 20773851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).