2-(4-benzylpiperidin-1-yl)-5-[[(2S)-2-chloropropanoyl]amino]-N-(2-phenylethyl)benzamide

C30H34ClN3O2 — CID 92967321

IUPAC2-(4-benzylpiperidin-1-yl)-5-[[(2S)-2-chloropropanoyl]amino]-N-(2-phenylethyl)benzamide
SMILESC[C@H](Cl)C(=O)Nc1ccc(N2CCC(Cc3ccccc3)CC2)c(C(=O)NCCc2ccccc2)c1
InChIInChI=1S/C30H34ClN3O2/c1-22(31)29(35)33-26-12-13-28(27(21-26)30(36)32-17-14-23-8-4-2-5-9-23)34-18-15-25(16-19-34)20-24-10-6-3-7-11-24/h2-13,21-22,25H,14-20H2,1H3,(H,32,36)(H,33,35)/t22-/m0/s1
InChIKeyPZVHLPMMJIEHBM-QFIPXVFZSA-N
MW504.07 g/mol
LogP5.68
Rot. Bonds9

About 2-(4-benzylpiperidin-1-yl)-5-[[(2S)-2-chloropropanoyl]amino]-N-(2-phenylethyl)benzamide

2-(4-benzylpiperidin-1-yl)-5-[[(2S)-2-chloropropanoyl]amino]-N-(2-phenylethyl)benzamide (PubChem CID 92967321) has the molecular formula C30H34ClN3O2 and a molecular weight of 504.07 g/mol. Its IUPAC name is 2-(4-benzylpiperidin-1-yl)-5-[[(2S)-2-chloropropanoyl]amino]-N-(2-phenylethyl)benzamide.

Molecular Properties

Compound Name2-(4-benzylpiperidin-1-yl)-5-[[(2S)-2-chloropropanoyl]amino]-N-(2-phenylethyl)benzamide
PubChem CID92967321
Molecular FormulaC30H34ClN3O2
Molecular Weight504.07 g/mol
Exact Mass503.23
IUPAC Name2-(4-benzylpiperidin-1-yl)-5-[[(2S)-2-chloropropanoyl]amino]-N-(2-phenylethyl)benzamide
SMILESC[C@H](Cl)C(=O)Nc1ccc(N2CCC(Cc3ccccc3)CC2)c(C(=O)NCCc2ccccc2)c1
InChIInChI=1S/C30H34ClN3O2/c1-22(31)29(35)33-26-12-13-28(27(21-26)30(36)32-17-14-23-8-4-2-5-9-23)34-18-15-25(16-19-34)20-24-10-6-3-7-11-24/h2-13,21-22,25H,14-20H2,1H3,(H,32,36)(H,33,35)/t22-/m0/s1
InChIKeyPZVHLPMMJIEHBM-QFIPXVFZSA-N
XLogP5.68
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.07
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-benzylpiperidin-1-yl)-5-[[(2R)-2-chloropropanoyl]amino]-N-(2-phenylethyl)benzamide
CID 92967322
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-[[(2R)-2-chloropropanoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 1066768
N-[4-(4-benzylpiperidin-1-yl)-3-(2-phenylethylcarbamoyl)phenyl]-3,4-dichlorobenzamide
CID 3879115
N-benzyl-5-[[(2R)-2-chloropropanoyl]amino]-2-(4-methylpiperidin-1-yl)benzamide
CID 1064769
2-(4-benzylpiperidin-1-yl)-5-[(2,3-dimethylphenyl)carbamoylamino]-N-(2-phenylethyl)benzamide
CID 42659015
5-[(2,2-dichloroacetyl)amino]-N-(2-phenylethyl)-2-piperidin-1-ylbenzamide
CID 1066057
2-(4-benzylpiperidin-1-yl)-N-(3-ethoxypropyl)-5-(2-methylpropanoylamino)benzamide
CID 3313553
5-acetamido-2-(4-benzylpiperidin-1-yl)-N-(2-methoxyethyl)benzamide
CID 3987638
2-(4-benzylpiperidin-1-yl)-N-[(4-fluorophenyl)methyl]-5-(2-methylpropanoylamino)benzamide
CID 4587534
5-acetamido-2-(4-benzylpiperidin-1-yl)-N-(3-ethoxypropyl)benzamide
CID 42757285

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperidin-1-yl)-5-[[(2S)-2-chloropropanoyl]amino]-N-(2-phenylethyl)benzamide?
The IUPAC name of 2-(4-benzylpiperidin-1-yl)-5-[[(2S)-2-chloropropanoyl]amino]-N-(2-phenylethyl)benzamide (CID 92967321) is 2-(4-benzylpiperidin-1-yl)-5-[[(2S)-2-chloropropanoyl]amino]-N-(2-phenylethyl)benzamide.
What is the SMILES notation for 2-(4-benzylpiperidin-1-yl)-5-[[(2S)-2-chloropropanoyl]amino]-N-(2-phenylethyl)benzamide?
The canonical SMILES for 2-(4-benzylpiperidin-1-yl)-5-[[(2S)-2-chloropropanoyl]amino]-N-(2-phenylethyl)benzamide is C[C@H](Cl)C(=O)Nc1ccc(N2CCC(Cc3ccccc3)CC2)c(C(=O)NCCc2ccccc2)c1.
What is the InChIKey of 2-(4-benzylpiperidin-1-yl)-5-[[(2S)-2-chloropropanoyl]amino]-N-(2-phenylethyl)benzamide?
The InChIKey is PZVHLPMMJIEHBM-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H34ClN3O2/c1-22(31)29(35)33-26-12-13-28(27(21-26)30(36)32-17-14-23-8-4-2-5-9-23)34-18-15-25(16-19-34)20-24-10-6-3-7-11-24/h2-13,21-22,25H,14-20H2,1H3,(H,32,36)(H,33,35)/t22-/m0/s1.
What are the key properties of 2-(4-benzylpiperidin-1-yl)-5-[[(2S)-2-chloropropanoyl]amino]-N-(2-phenylethyl)benzamide?
2-(4-benzylpiperidin-1-yl)-5-[[(2S)-2-chloropropanoyl]amino]-N-(2-phenylethyl)benzamide has a molecular weight of 504.07 g/mol, XLogP of 5.68, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperidin-1-yl)-5-[[(2S)-2-chloropropanoyl]amino]-N-(2-phenylethyl)benzamide is sourced from PubChem (CID 92967321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).