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

C18H29ClN2O2 — CID 120621207

IUPAC(2S,4S)-N-[(3-butoxyphenyl)methyl]-2-methylpiperidine-4-carboxamide;hydrochloride
SMILESCCCCOc1cccc(CNC(=O)[C@H]2CCN[C@@H](C)C2)c1.Cl
InChIInChI=1S/C18H28N2O2.ClH/c1-3-4-10-22-17-7-5-6-15(12-17)13-20-18(21)16-8-9-19-14(2)11-16;/h5-7,12,14,16,19H,3-4,8-11,13H2,1-2H3,(H,20,21);1H/t14-,16-;/m0./s1
InChIKeyVFHJHSSVNJPQDZ-DMLYUBSXSA-N
MW340.90 g/mol
LogP3.29
Rot. Bonds7

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

(2S,4S)-N-[(3-butoxyphenyl)methyl]-2-methylpiperidine-4-carboxamide;hydrochloride (PubChem CID 120621207) has the molecular formula C18H29ClN2O2 and a molecular weight of 340.90 g/mol. Its IUPAC name is (2S,4S)-N-[(3-butoxyphenyl)methyl]-2-methylpiperidine-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,4S)-N-[(3-butoxyphenyl)methyl]-2-methylpiperidine-4-carboxamide;hydrochloride
PubChem CID120621207
Molecular FormulaC18H29ClN2O2
Molecular Weight340.90 g/mol
Exact Mass340.19
IUPAC Name(2S,4S)-N-[(3-butoxyphenyl)methyl]-2-methylpiperidine-4-carboxamide;hydrochloride
SMILESCCCCOc1cccc(CNC(=O)[C@H]2CCN[C@@H](C)C2)c1.Cl
InChIInChI=1S/C18H28N2O2.ClH/c1-3-4-10-22-17-7-5-6-15(12-17)13-20-18(21)16-8-9-19-14(2)11-16;/h5-7,12,14,16,19H,3-4,8-11,13H2,1-2H3,(H,20,21);1H/t14-,16-;/m0./s1
InChIKeyVFHJHSSVNJPQDZ-DMLYUBSXSA-N
XLogP3.29
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.90
LogP ≤ 53.29
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)-N-[[3-(3-methoxypropoxy)phenyl]methyl]-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120639826
N-[(3-butoxyphenyl)methyl]piperidine-4-carboxamide;hydrochloride
CID 119284523
(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
(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)-N-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120620915
N-[(3-butoxyphenyl)methyl]-1-(2,2-dimethylpropanoyl)piperidine-4-carboxamide
CID 55749602
(2S,4S)-2-methyl-N-(2-phenoxyethyl)piperidine-4-carboxamide
CID 120617690

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-[(3-butoxyphenyl)methyl]-2-methylpiperidine-4-carboxamide;hydrochloride?
The IUPAC name of (2S,4S)-N-[(3-butoxyphenyl)methyl]-2-methylpiperidine-4-carboxamide;hydrochloride (CID 120621207) is (2S,4S)-N-[(3-butoxyphenyl)methyl]-2-methylpiperidine-4-carboxamide;hydrochloride.
What is the SMILES notation for (2S,4S)-N-[(3-butoxyphenyl)methyl]-2-methylpiperidine-4-carboxamide;hydrochloride?
The canonical SMILES for (2S,4S)-N-[(3-butoxyphenyl)methyl]-2-methylpiperidine-4-carboxamide;hydrochloride is CCCCOc1cccc(CNC(=O)[C@H]2CCN[C@@H](C)C2)c1.Cl.
What is the InChIKey of (2S,4S)-N-[(3-butoxyphenyl)methyl]-2-methylpiperidine-4-carboxamide;hydrochloride?
The InChIKey is VFHJHSSVNJPQDZ-DMLYUBSXSA-N. The full InChI is InChI=1S/C18H28N2O2.ClH/c1-3-4-10-22-17-7-5-6-15(12-17)13-20-18(21)16-8-9-19-14(2)11-16;/h5-7,12,14,16,19H,3-4,8-11,13H2,1-2H3,(H,20,21);1H/t14-,16-;/m0./s1.
What are the key properties of (2S,4S)-N-[(3-butoxyphenyl)methyl]-2-methylpiperidine-4-carboxamide;hydrochloride?
(2S,4S)-N-[(3-butoxyphenyl)methyl]-2-methylpiperidine-4-carboxamide;hydrochloride has a molecular weight of 340.90 g/mol, XLogP of 3.29, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-[(3-butoxyphenyl)methyl]-2-methylpiperidine-4-carboxamide;hydrochloride is sourced from PubChem (CID 120621207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).