2-(4-benzylpiperidin-1-yl)-5-[(2,3-dimethylphenyl)carbamoylamino]-N-(2-phenylethyl)benzamide

C36H40N4O2 — CID 42659015

IUPAC2-(4-benzylpiperidin-1-yl)-5-[(2,3-dimethylphenyl)carbamoylamino]-N-(2-phenylethyl)benzamide
SMILESCc1cccc(NC(=O)Nc2ccc(N3CCC(Cc4ccccc4)CC3)c(C(=O)NCCc3ccccc3)c2)c1C
InChIInChI=1S/C36H40N4O2/c1-26-10-9-15-33(27(26)2)39-36(42)38-31-16-17-34(32(25-31)35(41)37-21-18-28-11-5-3-6-12-28)40-22-19-30(20-23-40)24-29-13-7-4-8-14-29/h3-17,25,30H,18-24H2,1-2H3,(H,37,41)(H2,38,39,42)
InChIKeyLLBVITHTKJAVMT-UHFFFAOYSA-N
MW560.74 g/mol
LogP7.38
Rot. Bonds9

About 2-(4-benzylpiperidin-1-yl)-5-[(2,3-dimethylphenyl)carbamoylamino]-N-(2-phenylethyl)benzamide

2-(4-benzylpiperidin-1-yl)-5-[(2,3-dimethylphenyl)carbamoylamino]-N-(2-phenylethyl)benzamide (PubChem CID 42659015) has the molecular formula C36H40N4O2 and a molecular weight of 560.74 g/mol. Its IUPAC name is 2-(4-benzylpiperidin-1-yl)-5-[(2,3-dimethylphenyl)carbamoylamino]-N-(2-phenylethyl)benzamide.

Molecular Properties

Compound Name2-(4-benzylpiperidin-1-yl)-5-[(2,3-dimethylphenyl)carbamoylamino]-N-(2-phenylethyl)benzamide
PubChem CID42659015
Molecular FormulaC36H40N4O2
Molecular Weight560.74 g/mol
Exact Mass560.32
IUPAC Name2-(4-benzylpiperidin-1-yl)-5-[(2,3-dimethylphenyl)carbamoylamino]-N-(2-phenylethyl)benzamide
SMILESCc1cccc(NC(=O)Nc2ccc(N3CCC(Cc4ccccc4)CC3)c(C(=O)NCCc3ccccc3)c2)c1C
InChIInChI=1S/C36H40N4O2/c1-26-10-9-15-33(27(26)2)39-36(42)38-31-16-17-34(32(25-31)35(41)37-21-18-28-11-5-3-6-12-28)40-22-19-30(20-23-40)24-29-13-7-4-8-14-29/h3-17,25,30H,18-24H2,1-2H3,(H,37,41)(H2,38,39,42)
InChIKeyLLBVITHTKJAVMT-UHFFFAOYSA-N
XLogP7.38
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.74
LogP ≤ 57.38
H-Bond Donors ≤ 53
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

2-(4-benzylpiperidin-1-yl)-5-[(2,6-dimethylphenyl)carbamoylamino]-N-(2-methoxyethyl)benzamide
CID 4691013
5-benzamido-2-(4-benzylpiperidin-1-yl)-N-(2-phenylethyl)benzamide
CID 24717040
2-(4-benzylpiperidin-1-yl)-5-(butanoylamino)-N-(2-phenylethyl)benzamide
CID 3879106
2-(4-benzylpiperidin-1-yl)-5-[[(2S)-2-chloropropanoyl]amino]-N-(2-phenylethyl)benzamide
CID 92967321
2-(4-benzylpiperidin-1-yl)-5-[[(2R)-2-chloropropanoyl]amino]-N-(2-phenylethyl)benzamide
CID 92967322
2-(4-benzylpiperidin-1-yl)-5-[(2,6-dimethylphenyl)carbamoylamino]-N-(2-morpholin-4-ylethyl)benzamide
CID 1064270
5-[(2-fluorophenyl)carbamoylamino]-2-(4-methylpiperidin-1-yl)-N-(2-phenylethyl)benzamide
CID 1067247
5-[(3-chloro-4-methylphenyl)carbamoylamino]-2-(4-methylpiperidin-1-yl)-N-(2-phenylethyl)benzamide
CID 42661889
2-(4-benzylpiperidin-1-yl)-N-(2-methoxyethyl)-5-[(2-methoxyphenyl)carbamoylamino]benzamide
CID 3893161
N-[4-(4-benzylpiperidin-1-yl)-3-(2-phenylethylcarbamoyl)phenyl]-3,4-dichlorobenzamide
CID 3879115
5-(naphthalen-1-ylcarbamoylamino)-N-(2-phenylethyl)-2-piperidin-1-ylbenzamide
CID 42661823
2-(4-benzylpiperidin-1-yl)-5-[(2-fluorophenyl)carbamoylamino]-N-[(4-fluorophenyl)methyl]benzamide
CID 3978698

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperidin-1-yl)-5-[(2,3-dimethylphenyl)carbamoylamino]-N-(2-phenylethyl)benzamide?
The IUPAC name of 2-(4-benzylpiperidin-1-yl)-5-[(2,3-dimethylphenyl)carbamoylamino]-N-(2-phenylethyl)benzamide (CID 42659015) is 2-(4-benzylpiperidin-1-yl)-5-[(2,3-dimethylphenyl)carbamoylamino]-N-(2-phenylethyl)benzamide.
What is the SMILES notation for 2-(4-benzylpiperidin-1-yl)-5-[(2,3-dimethylphenyl)carbamoylamino]-N-(2-phenylethyl)benzamide?
The canonical SMILES for 2-(4-benzylpiperidin-1-yl)-5-[(2,3-dimethylphenyl)carbamoylamino]-N-(2-phenylethyl)benzamide is Cc1cccc(NC(=O)Nc2ccc(N3CCC(Cc4ccccc4)CC3)c(C(=O)NCCc3ccccc3)c2)c1C.
What is the InChIKey of 2-(4-benzylpiperidin-1-yl)-5-[(2,3-dimethylphenyl)carbamoylamino]-N-(2-phenylethyl)benzamide?
The InChIKey is LLBVITHTKJAVMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N4O2/c1-26-10-9-15-33(27(26)2)39-36(42)38-31-16-17-34(32(25-31)35(41)37-21-18-28-11-5-3-6-12-28)40-22-19-30(20-23-40)24-29-13-7-4-8-14-29/h3-17,25,30H,18-24H2,1-2H3,(H,37,41)(H2,38,39,42).
What are the key properties of 2-(4-benzylpiperidin-1-yl)-5-[(2,3-dimethylphenyl)carbamoylamino]-N-(2-phenylethyl)benzamide?
2-(4-benzylpiperidin-1-yl)-5-[(2,3-dimethylphenyl)carbamoylamino]-N-(2-phenylethyl)benzamide has a molecular weight of 560.74 g/mol, XLogP of 7.38, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperidin-1-yl)-5-[(2,3-dimethylphenyl)carbamoylamino]-N-(2-phenylethyl)benzamide is sourced from PubChem (CID 42659015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).