(2S,4S)-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-methylpiperidine-4-carboxamide

C16H23BrN2O3 — CID 120630600

IUPAC(2S,4S)-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-methylpiperidine-4-carboxamide
SMILESCOc1cc(Br)c(CNC(=O)[C@H]2CCN[C@@H](C)C2)cc1OC
InChIInChI=1S/C16H23BrN2O3/c1-10-6-11(4-5-18-10)16(20)19-9-12-7-14(21-2)15(22-3)8-13(12)17/h7-8,10-11,18H,4-6,9H2,1-3H3,(H,19,20)/t10-,11-/m0/s1
InChIKeyLHHGDUSDJZCZKE-QWRGUYRKSA-N
MW371.28 g/mol
LogP2.47
Rot. Bonds5

About (2S,4S)-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-methylpiperidine-4-carboxamide

(2S,4S)-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-methylpiperidine-4-carboxamide (PubChem CID 120630600) has the molecular formula C16H23BrN2O3 and a molecular weight of 371.28 g/mol. Its IUPAC name is (2S,4S)-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-methylpiperidine-4-carboxamide.

Molecular Properties

Compound Name(2S,4S)-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-methylpiperidine-4-carboxamide
PubChem CID120630600
Molecular FormulaC16H23BrN2O3
Molecular Weight371.28 g/mol
Exact Mass370.09
IUPAC Name(2S,4S)-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-methylpiperidine-4-carboxamide
SMILESCOc1cc(Br)c(CNC(=O)[C@H]2CCN[C@@H](C)C2)cc1OC
InChIInChI=1S/C16H23BrN2O3/c1-10-6-11(4-5-18-10)16(20)19-9-12-7-14(21-2)15(22-3)8-13(12)17/h7-8,10-11,18H,4-6,9H2,1-3H3,(H,19,20)/t10-,11-/m0/s1
InChIKeyLHHGDUSDJZCZKE-QWRGUYRKSA-N
XLogP2.47
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.28
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4S)-N-[(2-methoxyphenyl)methyl]-2-methylpiperidine-4-carboxamide
CID 120616660
N-[(2,5-dimethoxyphenyl)methyl]-2-methylpiperidine-4-carboxamide
CID 106739773
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 119316734
(2S,4S)-N-[(4-chloro-2-methoxyphenyl)methyl]-2-methylpiperidine-4-carboxamide
CID 120631755
(2S,4S)-N-[(2-bromo-4-fluorophenyl)methyl]-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120624298
(2S,4S)-2-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxamide;hydrochloride
CID 120618500
N-[2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]ethyl]cyclopropanecarboxamide
CID 115572147
N-[[2-(methoxymethyl)phenyl]methyl]-2-methylpiperidine-4-carboxamide
CID 106739192
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]morpholine-3-carboxamide
CID 119771820
N-[(4-bromophenyl)methyl]-2-methylpiperidine-4-carboxamide
CID 106738652
(2S,4S)-N-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120632254
(2S,4S)-N-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120638174

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-methylpiperidine-4-carboxamide?
The IUPAC name of (2S,4S)-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-methylpiperidine-4-carboxamide (CID 120630600) is (2S,4S)-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-methylpiperidine-4-carboxamide.
What is the SMILES notation for (2S,4S)-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-methylpiperidine-4-carboxamide?
The canonical SMILES for (2S,4S)-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-methylpiperidine-4-carboxamide is COc1cc(Br)c(CNC(=O)[C@H]2CCN[C@@H](C)C2)cc1OC.
What is the InChIKey of (2S,4S)-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-methylpiperidine-4-carboxamide?
The InChIKey is LHHGDUSDJZCZKE-QWRGUYRKSA-N. The full InChI is InChI=1S/C16H23BrN2O3/c1-10-6-11(4-5-18-10)16(20)19-9-12-7-14(21-2)15(22-3)8-13(12)17/h7-8,10-11,18H,4-6,9H2,1-3H3,(H,19,20)/t10-,11-/m0/s1.
What are the key properties of (2S,4S)-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-methylpiperidine-4-carboxamide?
(2S,4S)-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-methylpiperidine-4-carboxamide has a molecular weight of 371.28 g/mol, XLogP of 2.47, 5 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-dimethoxyphenyl)methyl]-2-methylpiperidine-4-carboxamide is sourced from PubChem (CID 120630600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).