2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]acetamide

C19H29BrN2O2 — CID 129377488

IUPAC2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]acetamide
SMILESCOc1ccc(Br)cc1CN(C)CC(=O)N[C@@H]1CCC[C@H](C)[C@@H]1C
InChIInChI=1S/C19H29BrN2O2/c1-13-6-5-7-17(14(13)2)21-19(23)12-22(3)11-15-10-16(20)8-9-18(15)24-4/h8-10,13-14,17H,5-7,11-12H2,1-4H3,(H,21,23)/t13-,14-,17+/m0/s1
InChIKeyLEDCYKNYWBNCCU-GRDNDAEWSA-N
MW397.36 g/mol
LogP3.83
Rot. Bonds6

About 2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]acetamide

2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]acetamide (PubChem CID 129377488) has the molecular formula C19H29BrN2O2 and a molecular weight of 397.36 g/mol. Its IUPAC name is 2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]acetamide.

Molecular Properties

Compound Name2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]acetamide
PubChem CID129377488
Molecular FormulaC19H29BrN2O2
Molecular Weight397.36 g/mol
Exact Mass396.14
IUPAC Name2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]acetamide
SMILESCOc1ccc(Br)cc1CN(C)CC(=O)N[C@@H]1CCC[C@H](C)[C@@H]1C
InChIInChI=1S/C19H29BrN2O2/c1-13-6-5-7-17(14(13)2)21-19(23)12-22(3)11-15-10-16(20)8-9-18(15)24-4/h8-10,13-14,17H,5-7,11-12H2,1-4H3,(H,21,23)/t13-,14-,17+/m0/s1
InChIKeyLEDCYKNYWBNCCU-GRDNDAEWSA-N
XLogP3.83
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.36
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]acetamide with MolForge

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Related Compounds

2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-N-cyclopentylacetamide
CID 27098608
2-[(4-bromophenyl)methyl-methylamino]-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 8709638
2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-N-(methylcarbamoyl)acetamide
CID 8558737
N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]acetamide
CID 11935118
N-(2,3-dimethylcyclohexyl)-2-(3,4,5-trimethoxyphenyl)acetamide
CID 51165959
2-[(4-chlorophenyl)methyl-methylamino]-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]acetamide
CID 11929339
2-(5-bromo-2-methoxyphenyl)-N-(2-methylpiperidin-3-yl)acetamide;hydrochloride
CID 120577760
N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]acetamide
CID 11929471
2-[[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylamino]-N-(2,3-dimethylcyclohexyl)acetamide
CID 42915427
2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-N-(3-methylbutyl)acetamide
CID 8810478
N-[(5-bromo-2-methoxyphenyl)methyl]-N,2-dimethylcyclohexan-1-amine
CID 55192223
4-[[[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide
CID 51227440

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]acetamide?
The IUPAC name of 2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]acetamide (CID 129377488) is 2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]acetamide.
What is the SMILES notation for 2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]acetamide?
The canonical SMILES for 2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]acetamide is COc1ccc(Br)cc1CN(C)CC(=O)N[C@@H]1CCC[C@H](C)[C@@H]1C.
What is the InChIKey of 2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]acetamide?
The InChIKey is LEDCYKNYWBNCCU-GRDNDAEWSA-N. The full InChI is InChI=1S/C19H29BrN2O2/c1-13-6-5-7-17(14(13)2)21-19(23)12-22(3)11-15-10-16(20)8-9-18(15)24-4/h8-10,13-14,17H,5-7,11-12H2,1-4H3,(H,21,23)/t13-,14-,17+/m0/s1.
What are the key properties of 2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]acetamide?
2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]acetamide has a molecular weight of 397.36 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]acetamide is sourced from PubChem (CID 129377488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).