1-[(2-methylphenyl)methyl]-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]piperidine-4-carboxamide

C28H39N3O — CID 94013633

IUPAC1-[(2-methylphenyl)methyl]-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]piperidine-4-carboxamide
SMILESCc1ccccc1CN1CCC(C(=O)N[C@@H](C)c2ccc(N3CCC(C)CC3)cc2)CC1
InChIInChI=1S/C28H39N3O/c1-21-12-18-31(19-13-21)27-10-8-24(9-11-27)23(3)29-28(32)25-14-16-30(17-15-25)20-26-7-5-4-6-22(26)2/h4-11,21,23,25H,12-20H2,1-3H3,(H,29,32)/t23-/m0/s1
InChIKeyNQSOFJNETGRWOY-QHCPKHFHSA-N
MW433.64 g/mol
LogP5.32
Rot. Bonds6

About 1-[(2-methylphenyl)methyl]-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]piperidine-4-carboxamide

1-[(2-methylphenyl)methyl]-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]piperidine-4-carboxamide (PubChem CID 94013633) has the molecular formula C28H39N3O and a molecular weight of 433.64 g/mol. Its IUPAC name is 1-[(2-methylphenyl)methyl]-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(2-methylphenyl)methyl]-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]piperidine-4-carboxamide
PubChem CID94013633
Molecular FormulaC28H39N3O
Molecular Weight433.64 g/mol
Exact Mass433.31
IUPAC Name1-[(2-methylphenyl)methyl]-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]piperidine-4-carboxamide
SMILESCc1ccccc1CN1CCC(C(=O)N[C@@H](C)c2ccc(N3CCC(C)CC3)cc2)CC1
InChIInChI=1S/C28H39N3O/c1-21-12-18-31(19-13-21)27-10-8-24(9-11-27)23(3)29-28(32)25-14-16-30(17-15-25)20-26-7-5-4-6-22(26)2/h4-11,21,23,25H,12-20H2,1-3H3,(H,29,32)/t23-/m0/s1
InChIKeyNQSOFJNETGRWOY-QHCPKHFHSA-N
XLogP5.32
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.64
LogP ≤ 55.32
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-[(2-methylphenyl)methyl]-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]piperidine-4-carboxamide
CID 46766024
1-[(2-fluorophenyl)methyl]-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]piperidine-4-carboxamide
CID 94013641
1-benzyl-N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]piperidine-4-carboxamide
CID 94013631
1-[(4-methylphenyl)methyl]-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]piperidine-4-carboxamide
CID 94013637
N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-1-[(2-methylphenyl)methyl]piperidine-4-carboxamide
CID 94013959
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
2-chloro-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]benzamide
CID 99994165
N-[1-(3,4-dimethylphenyl)propyl]-1-[(2-methylphenyl)methyl]piperidine-4-carboxamide
CID 46766706
1-[(2-methylphenyl)methyl]piperidine-4-carbohydrazide
CID 54793639
1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]piperidine-4-carboxamide
CID 43928546
1-[(2-ethoxyphenyl)methyl]-N-[(1R)-1-phenylethyl]piperidine-4-carboxamide
CID 7334962
(3S)-1-methyl-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]piperidine-3-carboxamide
CID 99970531

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylphenyl)methyl]-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]piperidine-4-carboxamide?
The IUPAC name of 1-[(2-methylphenyl)methyl]-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]piperidine-4-carboxamide (CID 94013633) is 1-[(2-methylphenyl)methyl]-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[(2-methylphenyl)methyl]-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[(2-methylphenyl)methyl]-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]piperidine-4-carboxamide is Cc1ccccc1CN1CCC(C(=O)N[C@@H](C)c2ccc(N3CCC(C)CC3)cc2)CC1.
What is the InChIKey of 1-[(2-methylphenyl)methyl]-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]piperidine-4-carboxamide?
The InChIKey is NQSOFJNETGRWOY-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H39N3O/c1-21-12-18-31(19-13-21)27-10-8-24(9-11-27)23(3)29-28(32)25-14-16-30(17-15-25)20-26-7-5-4-6-22(26)2/h4-11,21,23,25H,12-20H2,1-3H3,(H,29,32)/t23-/m0/s1.
What are the key properties of 1-[(2-methylphenyl)methyl]-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]piperidine-4-carboxamide?
1-[(2-methylphenyl)methyl]-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]piperidine-4-carboxamide has a molecular weight of 433.64 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylphenyl)methyl]-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 94013633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).