(2S,4S)-N-(2-bromo-4,5-diethoxyphenyl)-2-methylpiperidine-4-carboxamide

C17H25BrN2O3 — CID 120625061

IUPAC(2S,4S)-N-(2-bromo-4,5-diethoxyphenyl)-2-methylpiperidine-4-carboxamide
SMILESCCOc1cc(Br)c(NC(=O)[C@H]2CCN[C@@H](C)C2)cc1OCC
InChIInChI=1S/C17H25BrN2O3/c1-4-22-15-9-13(18)14(10-16(15)23-5-2)20-17(21)12-6-7-19-11(3)8-12/h9-12,19H,4-8H2,1-3H3,(H,20,21)/t11-,12-/m0/s1
InChIKeyYNMWJKHAPCHDMP-RYUDHWBXSA-N
MW385.30 g/mol
LogP3.57
Rot. Bonds6

About (2S,4S)-N-(2-bromo-4,5-diethoxyphenyl)-2-methylpiperidine-4-carboxamide

(2S,4S)-N-(2-bromo-4,5-diethoxyphenyl)-2-methylpiperidine-4-carboxamide (PubChem CID 120625061) has the molecular formula C17H25BrN2O3 and a molecular weight of 385.30 g/mol. Its IUPAC name is (2S,4S)-N-(2-bromo-4,5-diethoxyphenyl)-2-methylpiperidine-4-carboxamide.

Molecular Properties

Compound Name(2S,4S)-N-(2-bromo-4,5-diethoxyphenyl)-2-methylpiperidine-4-carboxamide
PubChem CID120625061
Molecular FormulaC17H25BrN2O3
Molecular Weight385.30 g/mol
Exact Mass384.10
IUPAC Name(2S,4S)-N-(2-bromo-4,5-diethoxyphenyl)-2-methylpiperidine-4-carboxamide
SMILESCCOc1cc(Br)c(NC(=O)[C@H]2CCN[C@@H](C)C2)cc1OCC
InChIInChI=1S/C17H25BrN2O3/c1-4-22-15-9-13(18)14(10-16(15)23-5-2)20-17(21)12-6-7-19-11(3)8-12/h9-12,19H,4-8H2,1-3H3,(H,20,21)/t11-,12-/m0/s1
InChIKeyYNMWJKHAPCHDMP-RYUDHWBXSA-N
XLogP3.57
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.30
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-N-(2-bromo-4,5-diethoxyphenyl)cyclohexane-1-carboxamide;hydrochloride
CID 119745061
3-bromo-4-[(2-methylpiperidine-4-carbonyl)amino]benzoic acid
CID 106740129
N-(4-bromo-2-ethylphenyl)-2-methylpiperidine-4-carboxamide
CID 106740388
N-(2-bromo-4-nitrophenyl)-2-methylpiperidine-4-carboxamide
CID 106739083
(2S,4S)-N-(5-bromo-2-methoxyphenyl)-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120623124
(2S,4S)-N-(2-fluoro-4,5-dimethoxyphenyl)-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120631536
(2S,4S)-N-[2-(3,4-diethoxyphenyl)ethyl]-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120616882
(2S,4S)-N-(2-butoxy-5-methoxyphenyl)-2-methylpiperidine-4-carboxamide
CID 120621294
(2S,4S)-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-methylpiperidine-4-carboxamide
CID 120630600
(2S,4S)-N-(5-bromo-2-fluorophenyl)-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120620445
(2S,4S)-2-methyl-N-(2,3,4-trimethoxyphenyl)piperidine-4-carboxamide
CID 120629024
(2S,4S)-N-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120632254

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-(2-bromo-4,5-diethoxyphenyl)-2-methylpiperidine-4-carboxamide?
The IUPAC name of (2S,4S)-N-(2-bromo-4,5-diethoxyphenyl)-2-methylpiperidine-4-carboxamide (CID 120625061) is (2S,4S)-N-(2-bromo-4,5-diethoxyphenyl)-2-methylpiperidine-4-carboxamide.
What is the SMILES notation for (2S,4S)-N-(2-bromo-4,5-diethoxyphenyl)-2-methylpiperidine-4-carboxamide?
The canonical SMILES for (2S,4S)-N-(2-bromo-4,5-diethoxyphenyl)-2-methylpiperidine-4-carboxamide is CCOc1cc(Br)c(NC(=O)[C@H]2CCN[C@@H](C)C2)cc1OCC.
What is the InChIKey of (2S,4S)-N-(2-bromo-4,5-diethoxyphenyl)-2-methylpiperidine-4-carboxamide?
The InChIKey is YNMWJKHAPCHDMP-RYUDHWBXSA-N. The full InChI is InChI=1S/C17H25BrN2O3/c1-4-22-15-9-13(18)14(10-16(15)23-5-2)20-17(21)12-6-7-19-11(3)8-12/h9-12,19H,4-8H2,1-3H3,(H,20,21)/t11-,12-/m0/s1.
What are the key properties of (2S,4S)-N-(2-bromo-4,5-diethoxyphenyl)-2-methylpiperidine-4-carboxamide?
(2S,4S)-N-(2-bromo-4,5-diethoxyphenyl)-2-methylpiperidine-4-carboxamide has a molecular weight of 385.30 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-(2-bromo-4,5-diethoxyphenyl)-2-methylpiperidine-4-carboxamide is sourced from PubChem (CID 120625061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).