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

C17H27ClN2O3 — CID 120632254

IUPAC(2S,4S)-N-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methylpiperidine-4-carboxamide;hydrochloride
SMILESCCOc1cc(CNC(=O)[C@H]2CCN[C@@H](C)C2)ccc1OC.Cl
InChIInChI=1S/C17H26N2O3.ClH/c1-4-22-16-10-13(5-6-15(16)21-3)11-19-17(20)14-7-8-18-12(2)9-14;/h5-6,10,12,14,18H,4,7-9,11H2,1-3H3,(H,19,20);1H/t12-,14-;/m0./s1
InChIKeyUJWCUNZLZOZTBE-KYSPHBLOSA-N
MW342.87 g/mol
LogP2.52
Rot. Bonds6

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

(2S,4S)-N-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methylpiperidine-4-carboxamide;hydrochloride (PubChem CID 120632254) has the molecular formula C17H27ClN2O3 and a molecular weight of 342.87 g/mol. Its IUPAC name is (2S,4S)-N-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methylpiperidine-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,4S)-N-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methylpiperidine-4-carboxamide;hydrochloride
PubChem CID120632254
Molecular FormulaC17H27ClN2O3
Molecular Weight342.87 g/mol
Exact Mass342.17
IUPAC Name(2S,4S)-N-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methylpiperidine-4-carboxamide;hydrochloride
SMILESCCOc1cc(CNC(=O)[C@H]2CCN[C@@H](C)C2)ccc1OC.Cl
InChIInChI=1S/C17H26N2O3.ClH/c1-4-22-16-10-13(5-6-15(16)21-3)11-19-17(20)14-7-8-18-12(2)9-14;/h5-6,10,12,14,18H,4,7-9,11H2,1-3H3,(H,19,20);1H/t12-,14-;/m0./s1
InChIKeyUJWCUNZLZOZTBE-KYSPHBLOSA-N
XLogP2.52
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.87
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4S)-N-[2-(3,4-diethoxyphenyl)ethyl]-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120616882
N-[(3-ethoxy-4-methoxyphenyl)methyl]cyclopentanecarboxamide
CID 99133680
(2S,4S)-2-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxamide;hydrochloride
CID 120618500
N-[(4-ethoxy-3-methoxyphenyl)methyl]-8-oxobicyclo[3.2.1]octane-3-carboxamide
CID 102560240
N-[(2-methoxy-4-pyridinyl)methyl]-2-methylpiperidine-4-carboxamide
CID 106739998
methyl 4-[[(2-methylpiperidine-4-carbonyl)amino]methyl]benzoate
CID 106739738
N-[(2,5-dimethoxyphenyl)methyl]-2-methylpiperidine-4-carboxamide
CID 106739773
(2S,4S)-N-[(2-methoxyphenyl)methyl]-2-methylpiperidine-4-carboxamide
CID 120616660
N-[(4-bromophenyl)methyl]-2-methylpiperidine-4-carboxamide
CID 106738652
N-[(3,4-dimethoxyphenyl)methyl]azepane-4-carboxamide;hydrochloride
CID 154911557
(2S,4S)-N-benzyl-2-methylpiperidine-4-carboxamide
CID 120616011
N-benzyl-2-methylpiperidine-4-carboxamide
CID 106738530

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methylpiperidine-4-carboxamide;hydrochloride?
The IUPAC name of (2S,4S)-N-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methylpiperidine-4-carboxamide;hydrochloride (CID 120632254) is (2S,4S)-N-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methylpiperidine-4-carboxamide;hydrochloride.
What is the SMILES notation for (2S,4S)-N-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methylpiperidine-4-carboxamide;hydrochloride?
The canonical SMILES for (2S,4S)-N-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methylpiperidine-4-carboxamide;hydrochloride is CCOc1cc(CNC(=O)[C@H]2CCN[C@@H](C)C2)ccc1OC.Cl.
What is the InChIKey of (2S,4S)-N-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methylpiperidine-4-carboxamide;hydrochloride?
The InChIKey is UJWCUNZLZOZTBE-KYSPHBLOSA-N. The full InChI is InChI=1S/C17H26N2O3.ClH/c1-4-22-16-10-13(5-6-15(16)21-3)11-19-17(20)14-7-8-18-12(2)9-14;/h5-6,10,12,14,18H,4,7-9,11H2,1-3H3,(H,19,20);1H/t12-,14-;/m0./s1.
What are the key properties of (2S,4S)-N-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methylpiperidine-4-carboxamide;hydrochloride?
(2S,4S)-N-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methylpiperidine-4-carboxamide;hydrochloride has a molecular weight of 342.87 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methylpiperidine-4-carboxamide;hydrochloride is sourced from PubChem (CID 120632254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).