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

C22H29ClN2O2 — CID 120640817

IUPAC(2S,4S)-2-methyl-N-[2-(3-phenylmethoxyphenyl)ethyl]piperidine-4-carboxamide;hydrochloride
SMILESC[C@H]1C[C@@H](C(=O)NCCc2cccc(OCc3ccccc3)c2)CCN1.Cl
InChIInChI=1S/C22H28N2O2.ClH/c1-17-14-20(11-13-23-17)22(25)24-12-10-18-8-5-9-21(15-18)26-16-19-6-3-2-4-7-19;/h2-9,15,17,20,23H,10-14,16H2,1H3,(H,24,25);1H/t17-,20-;/m0./s1
InChIKeyIWQHTQBREJCMFP-ZHXLSBKVSA-N
MW388.94 g/mol
LogP3.73
Rot. Bonds7

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

(2S,4S)-2-methyl-N-[2-(3-phenylmethoxyphenyl)ethyl]piperidine-4-carboxamide;hydrochloride (PubChem CID 120640817) has the molecular formula C22H29ClN2O2 and a molecular weight of 388.94 g/mol. Its IUPAC name is (2S,4S)-2-methyl-N-[2-(3-phenylmethoxyphenyl)ethyl]piperidine-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,4S)-2-methyl-N-[2-(3-phenylmethoxyphenyl)ethyl]piperidine-4-carboxamide;hydrochloride
PubChem CID120640817
Molecular FormulaC22H29ClN2O2
Molecular Weight388.94 g/mol
Exact Mass388.19
IUPAC Name(2S,4S)-2-methyl-N-[2-(3-phenylmethoxyphenyl)ethyl]piperidine-4-carboxamide;hydrochloride
SMILESC[C@H]1C[C@@H](C(=O)NCCc2cccc(OCc3ccccc3)c2)CCN1.Cl
InChIInChI=1S/C22H28N2O2.ClH/c1-17-14-20(11-13-23-17)22(25)24-12-10-18-8-5-9-21(15-18)26-16-19-6-3-2-4-7-19;/h2-9,15,17,20,23H,10-14,16H2,1H3,(H,24,25);1H/t17-,20-;/m0./s1
InChIKeyIWQHTQBREJCMFP-ZHXLSBKVSA-N
XLogP3.73
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.94
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,4S)-2-methyl-N-[2-[3-(3-phenylpropoxy)phenyl]ethyl]piperidine-4-carboxamide;hydrochloride
CID 120631933
(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)-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-(3,4-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
(2S,4S)-N-[2-(4-fluorophenyl)ethyl]-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120616696

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-methyl-N-[2-(3-phenylmethoxyphenyl)ethyl]piperidine-4-carboxamide;hydrochloride?
The IUPAC name of (2S,4S)-2-methyl-N-[2-(3-phenylmethoxyphenyl)ethyl]piperidine-4-carboxamide;hydrochloride (CID 120640817) is (2S,4S)-2-methyl-N-[2-(3-phenylmethoxyphenyl)ethyl]piperidine-4-carboxamide;hydrochloride.
What is the SMILES notation for (2S,4S)-2-methyl-N-[2-(3-phenylmethoxyphenyl)ethyl]piperidine-4-carboxamide;hydrochloride?
The canonical SMILES for (2S,4S)-2-methyl-N-[2-(3-phenylmethoxyphenyl)ethyl]piperidine-4-carboxamide;hydrochloride is C[C@H]1C[C@@H](C(=O)NCCc2cccc(OCc3ccccc3)c2)CCN1.Cl.
What is the InChIKey of (2S,4S)-2-methyl-N-[2-(3-phenylmethoxyphenyl)ethyl]piperidine-4-carboxamide;hydrochloride?
The InChIKey is IWQHTQBREJCMFP-ZHXLSBKVSA-N. The full InChI is InChI=1S/C22H28N2O2.ClH/c1-17-14-20(11-13-23-17)22(25)24-12-10-18-8-5-9-21(15-18)26-16-19-6-3-2-4-7-19;/h2-9,15,17,20,23H,10-14,16H2,1H3,(H,24,25);1H/t17-,20-;/m0./s1.
What are the key properties of (2S,4S)-2-methyl-N-[2-(3-phenylmethoxyphenyl)ethyl]piperidine-4-carboxamide;hydrochloride?
(2S,4S)-2-methyl-N-[2-(3-phenylmethoxyphenyl)ethyl]piperidine-4-carboxamide;hydrochloride has a molecular weight of 388.94 g/mol, XLogP of 3.73, 7 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-phenylmethoxyphenyl)ethyl]piperidine-4-carboxamide;hydrochloride is sourced from PubChem (CID 120640817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).