(2S,4S)-N-[[3-(3-methoxypropoxy)phenyl]methyl]-2-methylpiperidine-4-carboxamide;hydrochloride

C18H29ClN2O3 — CID 120639826

IUPAC(2S,4S)-N-[[3-(3-methoxypropoxy)phenyl]methyl]-2-methylpiperidine-4-carboxamide;hydrochloride
SMILESCOCCCOc1cccc(CNC(=O)[C@H]2CCN[C@@H](C)C2)c1.Cl
InChIInChI=1S/C18H28N2O3.ClH/c1-14-11-16(7-8-19-14)18(21)20-13-15-5-3-6-17(12-15)23-10-4-9-22-2;/h3,5-6,12,14,16,19H,4,7-11,13H2,1-2H3,(H,20,21);1H/t14-,16-;/m0./s1
InChIKeyXZDBKSQGLJUPIK-DMLYUBSXSA-N
MW356.89 g/mol
LogP2.53
Rot. Bonds8

About (2S,4S)-N-[[3-(3-methoxypropoxy)phenyl]methyl]-2-methylpiperidine-4-carboxamide;hydrochloride

(2S,4S)-N-[[3-(3-methoxypropoxy)phenyl]methyl]-2-methylpiperidine-4-carboxamide;hydrochloride (PubChem CID 120639826) has the molecular formula C18H29ClN2O3 and a molecular weight of 356.89 g/mol. Its IUPAC name is (2S,4S)-N-[[3-(3-methoxypropoxy)phenyl]methyl]-2-methylpiperidine-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,4S)-N-[[3-(3-methoxypropoxy)phenyl]methyl]-2-methylpiperidine-4-carboxamide;hydrochloride
PubChem CID120639826
Molecular FormulaC18H29ClN2O3
Molecular Weight356.89 g/mol
Exact Mass356.19
IUPAC Name(2S,4S)-N-[[3-(3-methoxypropoxy)phenyl]methyl]-2-methylpiperidine-4-carboxamide;hydrochloride
SMILESCOCCCOc1cccc(CNC(=O)[C@H]2CCN[C@@H](C)C2)c1.Cl
InChIInChI=1S/C18H28N2O3.ClH/c1-14-11-16(7-8-19-14)18(21)20-13-15-5-3-6-17(12-15)23-10-4-9-22-2;/h3,5-6,12,14,16,19H,4,7-11,13H2,1-2H3,(H,20,21);1H/t14-,16-;/m0./s1
InChIKeyXZDBKSQGLJUPIK-DMLYUBSXSA-N
XLogP2.53
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.89
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,4S)-N-[(3-butoxyphenyl)methyl]-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120621207
(2S,4S)-2-methyl-N-[[3-(2-methylpropoxy)phenyl]methyl]piperidine-4-carboxamide
CID 120625841
(2S,4S)-N-[[3-(difluoromethoxy)phenyl]methyl]-2-methylpiperidine-4-carboxamide
CID 120629345
(2S,4S)-2-methyl-N-[2-[3-(3-phenylpropoxy)phenyl]ethyl]piperidine-4-carboxamide;hydrochloride
CID 120631933
3-amino-N-[[3-(2-methoxyethoxy)phenyl]methyl]cyclohexane-1-carboxamide;hydrochloride
CID 119723309
N-[(3-butoxyphenyl)methyl]piperidine-4-carboxamide;hydrochloride
CID 119284523
(2S,4S)-N-benzyl-2-methylpiperidine-4-carboxamide
CID 120616011
N-benzyl-2-methylpiperidine-4-carboxamide
CID 106738530
(2S,4S)-2-methyl-N-[2-(3-phenylmethoxyphenyl)ethyl]piperidine-4-carboxamide;hydrochloride
CID 120640817
(2S,4S)-2-methyl-N-[[3-(3-methylphenyl)phenyl]methyl]piperidine-4-carboxamide;hydrochloride
CID 120630059
(2S,4S)-2-methyl-N-(2-phenoxyethyl)piperidine-4-carboxamide
CID 120617690
(2S,4S)-N-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120620915

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-[[3-(3-methoxypropoxy)phenyl]methyl]-2-methylpiperidine-4-carboxamide;hydrochloride?
The IUPAC name of (2S,4S)-N-[[3-(3-methoxypropoxy)phenyl]methyl]-2-methylpiperidine-4-carboxamide;hydrochloride (CID 120639826) is (2S,4S)-N-[[3-(3-methoxypropoxy)phenyl]methyl]-2-methylpiperidine-4-carboxamide;hydrochloride.
What is the SMILES notation for (2S,4S)-N-[[3-(3-methoxypropoxy)phenyl]methyl]-2-methylpiperidine-4-carboxamide;hydrochloride?
The canonical SMILES for (2S,4S)-N-[[3-(3-methoxypropoxy)phenyl]methyl]-2-methylpiperidine-4-carboxamide;hydrochloride is COCCCOc1cccc(CNC(=O)[C@H]2CCN[C@@H](C)C2)c1.Cl.
What is the InChIKey of (2S,4S)-N-[[3-(3-methoxypropoxy)phenyl]methyl]-2-methylpiperidine-4-carboxamide;hydrochloride?
The InChIKey is XZDBKSQGLJUPIK-DMLYUBSXSA-N. The full InChI is InChI=1S/C18H28N2O3.ClH/c1-14-11-16(7-8-19-14)18(21)20-13-15-5-3-6-17(12-15)23-10-4-9-22-2;/h3,5-6,12,14,16,19H,4,7-11,13H2,1-2H3,(H,20,21);1H/t14-,16-;/m0./s1.
What are the key properties of (2S,4S)-N-[[3-(3-methoxypropoxy)phenyl]methyl]-2-methylpiperidine-4-carboxamide;hydrochloride?
(2S,4S)-N-[[3-(3-methoxypropoxy)phenyl]methyl]-2-methylpiperidine-4-carboxamide;hydrochloride has a molecular weight of 356.89 g/mol, XLogP of 2.53, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-[[3-(3-methoxypropoxy)phenyl]methyl]-2-methylpiperidine-4-carboxamide;hydrochloride is sourced from PubChem (CID 120639826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).