1-benzyl-N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]piperidine-4-carboxamide

C27H37N3O — CID 94013631

IUPAC1-benzyl-N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]piperidine-4-carboxamide
SMILESCC1CCN(c2ccc([C@@H](C)NC(=O)C3CCN(Cc4ccccc4)CC3)cc2)CC1
InChIInChI=1S/C27H37N3O/c1-21-12-18-30(19-13-21)26-10-8-24(9-11-26)22(2)28-27(31)25-14-16-29(17-15-25)20-23-6-4-3-5-7-23/h3-11,21-22,25H,12-20H2,1-2H3,(H,28,31)/t22-/m1/s1
InChIKeyYMXCQIXSBZJUDF-JOCHJYFZSA-N
MW419.61 g/mol
LogP5.01
Rot. Bonds6

About 1-benzyl-N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]piperidine-4-carboxamide

1-benzyl-N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]piperidine-4-carboxamide (PubChem CID 94013631) has the molecular formula C27H37N3O and a molecular weight of 419.61 g/mol. Its IUPAC name is 1-benzyl-N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]piperidine-4-carboxamide
PubChem CID94013631
Molecular FormulaC27H37N3O
Molecular Weight419.61 g/mol
Exact Mass419.29
IUPAC Name1-benzyl-N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]piperidine-4-carboxamide
SMILESCC1CCN(c2ccc([C@@H](C)NC(=O)C3CCN(Cc4ccccc4)CC3)cc2)CC1
InChIInChI=1S/C27H37N3O/c1-21-12-18-30(19-13-21)26-10-8-24(9-11-26)22(2)28-27(31)25-14-16-29(17-15-25)20-23-6-4-3-5-7-23/h3-11,21-22,25H,12-20H2,1-2H3,(H,28,31)/t22-/m1/s1
InChIKeyYMXCQIXSBZJUDF-JOCHJYFZSA-N
XLogP5.01
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.61
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

1-[(4-methylphenyl)methyl]-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]piperidine-4-carboxamide
CID 94013637
1-[(2-methylphenyl)methyl]-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]piperidine-4-carboxamide
CID 94013633
1-[(2-fluorophenyl)methyl]-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]piperidine-4-carboxamide
CID 94013641
1-benzyl-N-[(1S)-1-(4-fluorophenyl)ethyl]piperidine-4-carboxamide
CID 94024263
1-[(4-chlorophenyl)methyl]-N-[(1R)-1-phenylethyl]piperidine-4-carboxamide
CID 2187102
1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]piperidine-4-carboxamide
CID 43927957
1-[(3-chlorophenyl)methyl]-N-[(1S)-1-phenylethyl]piperidine-4-carboxamide
CID 1343521
1-[(4-methoxyphenyl)methyl]-N-[(1R)-1-phenylethyl]piperidine-4-carboxamide
CID 51361840
1-benzyl-N-[1-(2-methylphenyl)ethyl]piperidine-4-carboxamide
CID 47072278
1-[(2-methylphenyl)methyl]-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]piperidine-4-carboxamide
CID 46766024
1-benzyl-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperidine-4-carboxamide
CID 133230458
2-chloro-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]benzamide
CID 99994165

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]piperidine-4-carboxamide?
The IUPAC name of 1-benzyl-N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]piperidine-4-carboxamide (CID 94013631) is 1-benzyl-N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-benzyl-N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]piperidine-4-carboxamide?
The canonical SMILES for 1-benzyl-N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]piperidine-4-carboxamide is CC1CCN(c2ccc([C@@H](C)NC(=O)C3CCN(Cc4ccccc4)CC3)cc2)CC1.
What is the InChIKey of 1-benzyl-N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]piperidine-4-carboxamide?
The InChIKey is YMXCQIXSBZJUDF-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H37N3O/c1-21-12-18-30(19-13-21)26-10-8-24(9-11-26)22(2)28-27(31)25-14-16-29(17-15-25)20-23-6-4-3-5-7-23/h3-11,21-22,25H,12-20H2,1-2H3,(H,28,31)/t22-/m1/s1.
What are the key properties of 1-benzyl-N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]piperidine-4-carboxamide?
1-benzyl-N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]piperidine-4-carboxamide has a molecular weight of 419.61 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 94013631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).