2-(3-aminophenyl)-N-[4-[4-[2-(benzylamino)-2-oxo-1-phenylethyl]piperidin-1-yl]phenyl]benzamide

C39H38N4O2 — CID 20773824

IUPAC2-(3-aminophenyl)-N-[4-[4-[2-(benzylamino)-2-oxo-1-phenylethyl]piperidin-1-yl]phenyl]benzamide
SMILESNc1cccc(-c2ccccc2C(=O)Nc2ccc(N3CCC(C(C(=O)NCc4ccccc4)c4ccccc4)CC3)cc2)c1
InChIInChI=1S/C39H38N4O2/c40-32-15-9-14-31(26-32)35-16-7-8-17-36(35)38(44)42-33-18-20-34(21-19-33)43-24-22-30(23-25-43)37(29-12-5-2-6-13-29)39(45)41-27-28-10-3-1-4-11-28/h1-21,26,30,37H,22-25,27,40H2,(H,41,45)(H,42,44)
InChIKeyPITQFMUQSCFLHC-UHFFFAOYSA-N
MW594.76 g/mol
LogP7.50
Rot. Bonds9

About 2-(3-aminophenyl)-N-[4-[4-[2-(benzylamino)-2-oxo-1-phenylethyl]piperidin-1-yl]phenyl]benzamide

2-(3-aminophenyl)-N-[4-[4-[2-(benzylamino)-2-oxo-1-phenylethyl]piperidin-1-yl]phenyl]benzamide (PubChem CID 20773824) has the molecular formula C39H38N4O2 and a molecular weight of 594.76 g/mol. Its IUPAC name is 2-(3-aminophenyl)-N-[4-[4-[2-(benzylamino)-2-oxo-1-phenylethyl]piperidin-1-yl]phenyl]benzamide.

Molecular Properties

Compound Name2-(3-aminophenyl)-N-[4-[4-[2-(benzylamino)-2-oxo-1-phenylethyl]piperidin-1-yl]phenyl]benzamide
PubChem CID20773824
Molecular FormulaC39H38N4O2
Molecular Weight594.76 g/mol
Exact Mass594.30
IUPAC Name2-(3-aminophenyl)-N-[4-[4-[2-(benzylamino)-2-oxo-1-phenylethyl]piperidin-1-yl]phenyl]benzamide
SMILESNc1cccc(-c2ccccc2C(=O)Nc2ccc(N3CCC(C(C(=O)NCc4ccccc4)c4ccccc4)CC3)cc2)c1
InChIInChI=1S/C39H38N4O2/c40-32-15-9-14-31(26-32)35-16-7-8-17-36(35)38(44)42-33-18-20-34(21-19-33)43-24-22-30(23-25-43)37(29-12-5-2-6-13-29)39(45)41-27-28-10-3-1-4-11-28/h1-21,26,30,37H,22-25,27,40H2,(H,41,45)(H,42,44)
InChIKeyPITQFMUQSCFLHC-UHFFFAOYSA-N
XLogP7.50
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.76
LogP ≤ 57.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
N-[4-[4-[2-(benzylamino)-1-phenylprop-2-enyl]piperidin-1-yl]phenyl]-2-(2-methylphenyl)benzamide
CID 89016935
N-[4-[4-(2-anilino-2-oxo-1-phenylethyl)piperidin-1-yl]phenyl]-2-(3,5-dichlorophenyl)benzamide
CID 20773823
N-[4-[4-(2-anilino-2-oxo-1-phenylethyl)piperidin-1-yl]phenyl]-2-benzylbenzamide
CID 20773851
N-ethyl-2-[1-[4-[2-[2-(3-methylphenyl)phenyl]-2-oxoethyl]phenyl]piperidin-4-yl]-2-phenylacetamide
CID 58495933
dimethyl 2-[[2-phenyl-2-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]acetyl]amino]pentanedioate
CID 59127956
methyl 2-[methyl-[1-[4-[(2-phenylbenzoyl)amino]phenyl]piperidin-4-yl]amino]-2-phenylacetate
CID 58741451
methyl 3-methyl-2-[[2-phenyl-2-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]acetyl]amino]pentanoate
CID 59127999
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-cyclohepta-1,3,6-trien-1-yl-2-oxoethyl]piperidin-1-yl]phenyl]-2-phenoxybenzamide
CID 142122709
2-[1-[4-[1-[2-(4-tert-butylphenyl)phenyl]ethenylamino]phenyl]piperidin-4-yl]-N-(2-oxopropyl)-2-phenylacetamide
CID 142175359

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminophenyl)-N-[4-[4-[2-(benzylamino)-2-oxo-1-phenylethyl]piperidin-1-yl]phenyl]benzamide?
The IUPAC name of 2-(3-aminophenyl)-N-[4-[4-[2-(benzylamino)-2-oxo-1-phenylethyl]piperidin-1-yl]phenyl]benzamide (CID 20773824) is 2-(3-aminophenyl)-N-[4-[4-[2-(benzylamino)-2-oxo-1-phenylethyl]piperidin-1-yl]phenyl]benzamide.
What is the SMILES notation for 2-(3-aminophenyl)-N-[4-[4-[2-(benzylamino)-2-oxo-1-phenylethyl]piperidin-1-yl]phenyl]benzamide?
The canonical SMILES for 2-(3-aminophenyl)-N-[4-[4-[2-(benzylamino)-2-oxo-1-phenylethyl]piperidin-1-yl]phenyl]benzamide is Nc1cccc(-c2ccccc2C(=O)Nc2ccc(N3CCC(C(C(=O)NCc4ccccc4)c4ccccc4)CC3)cc2)c1.
What is the InChIKey of 2-(3-aminophenyl)-N-[4-[4-[2-(benzylamino)-2-oxo-1-phenylethyl]piperidin-1-yl]phenyl]benzamide?
The InChIKey is PITQFMUQSCFLHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38N4O2/c40-32-15-9-14-31(26-32)35-16-7-8-17-36(35)38(44)42-33-18-20-34(21-19-33)43-24-22-30(23-25-43)37(29-12-5-2-6-13-29)39(45)41-27-28-10-3-1-4-11-28/h1-21,26,30,37H,22-25,27,40H2,(H,41,45)(H,42,44).
What are the key properties of 2-(3-aminophenyl)-N-[4-[4-[2-(benzylamino)-2-oxo-1-phenylethyl]piperidin-1-yl]phenyl]benzamide?
2-(3-aminophenyl)-N-[4-[4-[2-(benzylamino)-2-oxo-1-phenylethyl]piperidin-1-yl]phenyl]benzamide has a molecular weight of 594.76 g/mol, XLogP of 7.50, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminophenyl)-N-[4-[4-[2-(benzylamino)-2-oxo-1-phenylethyl]piperidin-1-yl]phenyl]benzamide is sourced from PubChem (CID 20773824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).