(2S,4S)-2-methyl-N-[2-[3-(3-phenylpropoxy)phenyl]ethyl]piperidine-4-carboxamide;hydrochloride

C24H33ClN2O2 — CID 120631933

IUPAC(2S,4S)-2-methyl-N-[2-[3-(3-phenylpropoxy)phenyl]ethyl]piperidine-4-carboxamide;hydrochloride
SMILESC[C@H]1C[C@@H](C(=O)NCCc2cccc(OCCCc3ccccc3)c2)CCN1.Cl
InChIInChI=1S/C24H32N2O2.ClH/c1-19-17-22(13-15-25-19)24(27)26-14-12-21-9-5-11-23(18-21)28-16-6-10-20-7-3-2-4-8-20;/h2-5,7-9,11,18-19,22,25H,6,10,12-17H2,1H3,(H,26,27);1H/t19-,22-;/m0./s1
InChIKeyJIJYJBQQOZGPRZ-CQERKEQDSA-N
MW416.99 g/mol
LogP4.17
Rot. Bonds9

About (2S,4S)-2-methyl-N-[2-[3-(3-phenylpropoxy)phenyl]ethyl]piperidine-4-carboxamide;hydrochloride

(2S,4S)-2-methyl-N-[2-[3-(3-phenylpropoxy)phenyl]ethyl]piperidine-4-carboxamide;hydrochloride (PubChem CID 120631933) has the molecular formula C24H33ClN2O2 and a molecular weight of 416.99 g/mol. Its IUPAC name is (2S,4S)-2-methyl-N-[2-[3-(3-phenylpropoxy)phenyl]ethyl]piperidine-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,4S)-2-methyl-N-[2-[3-(3-phenylpropoxy)phenyl]ethyl]piperidine-4-carboxamide;hydrochloride
PubChem CID120631933
Molecular FormulaC24H33ClN2O2
Molecular Weight416.99 g/mol
Exact Mass416.22
IUPAC Name(2S,4S)-2-methyl-N-[2-[3-(3-phenylpropoxy)phenyl]ethyl]piperidine-4-carboxamide;hydrochloride
SMILESC[C@H]1C[C@@H](C(=O)NCCc2cccc(OCCCc3ccccc3)c2)CCN1.Cl
InChIInChI=1S/C24H32N2O2.ClH/c1-19-17-22(13-15-25-19)24(27)26-14-12-21-9-5-11-23(18-21)28-16-6-10-20-7-3-2-4-8-20;/h2-5,7-9,11,18-19,22,25H,6,10,12-17H2,1H3,(H,26,27);1H/t19-,22-;/m0./s1
InChIKeyJIJYJBQQOZGPRZ-CQERKEQDSA-N
XLogP4.17
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.99
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S,4S)-2-methyl-N-[2-(3-phenylmethoxyphenyl)ethyl]piperidine-4-carboxamide;hydrochloride
CID 120640817
(2S,4S)-2-methyl-N-(2-phenoxyethyl)piperidine-4-carboxamide
CID 120617690
(2S,4S)-N-[(3-butoxyphenyl)methyl]-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120621207
(2S,4S)-N-[[3-(3-methoxypropoxy)phenyl]methyl]-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120639826
(2S,4S)-N-[2-(3-hydroxyphenyl)ethyl]-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120634745
(2S,4S)-N-[2-(3-fluorophenyl)ethyl]-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120618703
(2S,4S)-N-[2-(4-fluorophenyl)ethyl]-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120616696
(2S,4S)-N-[2-(3,4-diethoxyphenyl)ethyl]-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120616882
(2S,4S)-2-methyl-N-[[3-(2-methylpropoxy)phenyl]methyl]piperidine-4-carboxamide
CID 120625841
(2S,4S)-N-benzyl-2-methylpiperidine-4-carboxamide
CID 120616011
N-benzyl-2-methylpiperidine-4-carboxamide
CID 106738530
(2S,4S)-N-[2-(2,6-dichlorophenyl)ethyl]-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120625296

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-methyl-N-[2-[3-(3-phenylpropoxy)phenyl]ethyl]piperidine-4-carboxamide;hydrochloride?
The IUPAC name of (2S,4S)-2-methyl-N-[2-[3-(3-phenylpropoxy)phenyl]ethyl]piperidine-4-carboxamide;hydrochloride (CID 120631933) is (2S,4S)-2-methyl-N-[2-[3-(3-phenylpropoxy)phenyl]ethyl]piperidine-4-carboxamide;hydrochloride.
What is the SMILES notation for (2S,4S)-2-methyl-N-[2-[3-(3-phenylpropoxy)phenyl]ethyl]piperidine-4-carboxamide;hydrochloride?
The canonical SMILES for (2S,4S)-2-methyl-N-[2-[3-(3-phenylpropoxy)phenyl]ethyl]piperidine-4-carboxamide;hydrochloride is C[C@H]1C[C@@H](C(=O)NCCc2cccc(OCCCc3ccccc3)c2)CCN1.Cl.
What is the InChIKey of (2S,4S)-2-methyl-N-[2-[3-(3-phenylpropoxy)phenyl]ethyl]piperidine-4-carboxamide;hydrochloride?
The InChIKey is JIJYJBQQOZGPRZ-CQERKEQDSA-N. The full InChI is InChI=1S/C24H32N2O2.ClH/c1-19-17-22(13-15-25-19)24(27)26-14-12-21-9-5-11-23(18-21)28-16-6-10-20-7-3-2-4-8-20;/h2-5,7-9,11,18-19,22,25H,6,10,12-17H2,1H3,(H,26,27);1H/t19-,22-;/m0./s1.
What are the key properties of (2S,4S)-2-methyl-N-[2-[3-(3-phenylpropoxy)phenyl]ethyl]piperidine-4-carboxamide;hydrochloride?
(2S,4S)-2-methyl-N-[2-[3-(3-phenylpropoxy)phenyl]ethyl]piperidine-4-carboxamide;hydrochloride has a molecular weight of 416.99 g/mol, XLogP of 4.17, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-methyl-N-[2-[3-(3-phenylpropoxy)phenyl]ethyl]piperidine-4-carboxamide;hydrochloride is sourced from PubChem (CID 120631933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).