(2S)-2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-[(1R,2S)-2-methylcyclohexyl]propanamide

C20H30BrN3O2 — CID 11938729

IUPAC(2S)-2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-[(1R,2S)-2-methylcyclohexyl]propanamide
SMILESCc1cc(Br)ccc1NC(=O)CN(C)[C@@H](C)C(=O)N[C@@H]1CCCC[C@@H]1C
InChIInChI=1S/C20H30BrN3O2/c1-13-7-5-6-8-17(13)23-20(26)15(3)24(4)12-19(25)22-18-10-9-16(21)11-14(18)2/h9-11,13,15,17H,5-8,12H2,1-4H3,(H,22,25)(H,23,26)/t13-,15-,17+/m0/s1
InChIKeyCMXCLCMYHWHECP-JLJPHGGASA-N
MW424.38 g/mol
LogP3.71
Rot. Bonds6

About (2S)-2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-[(1R,2S)-2-methylcyclohexyl]propanamide

(2S)-2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-[(1R,2S)-2-methylcyclohexyl]propanamide (PubChem CID 11938729) has the molecular formula C20H30BrN3O2 and a molecular weight of 424.38 g/mol. Its IUPAC name is (2S)-2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-[(1R,2S)-2-methylcyclohexyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-[(1R,2S)-2-methylcyclohexyl]propanamide
PubChem CID11938729
Molecular FormulaC20H30BrN3O2
Molecular Weight424.38 g/mol
Exact Mass423.15
IUPAC Name(2S)-2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-[(1R,2S)-2-methylcyclohexyl]propanamide
SMILESCc1cc(Br)ccc1NC(=O)CN(C)[C@@H](C)C(=O)N[C@@H]1CCCC[C@@H]1C
InChIInChI=1S/C20H30BrN3O2/c1-13-7-5-6-8-17(13)23-20(26)15(3)24(4)12-19(25)22-18-10-9-16(21)11-14(18)2/h9-11,13,15,17H,5-8,12H2,1-4H3,(H,22,25)(H,23,26)/t13-,15-,17+/m0/s1
InChIKeyCMXCLCMYHWHECP-JLJPHGGASA-N
XLogP3.71
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.38
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-(methylcarbamoyl)propanamide
CID 51171679
(2R)-N-[(1R,2S)-2-methylcyclohexyl]-2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]propanamide
CID 9049858
2-[[2-(2,3-dimethylanilino)-2-oxoethyl]-methylamino]-N-(2,3-dimethylcyclohexyl)propanamide
CID 55410555
(2R)-2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]-N-[(1R,2S)-2-methylcyclohexyl]propanamide
CID 9198399
(2S)-2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-(5-chloro-2-methylphenyl)propanamide
CID 25490882
N-benzyl-2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]propanamide
CID 42911650
(2S)-2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-(3,5-dimethoxyphenyl)propanamide
CID 25387209
2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-naphthalen-1-ylpropanamide
CID 17425599
(2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propanamide
CID 11929401
(2S)-2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-(2-methoxyphenyl)propanamide
CID 25442603
2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 55351143
2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-(4-sulfamoylphenyl)propanamide
CID 42911653

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-[(1R,2S)-2-methylcyclohexyl]propanamide?
The IUPAC name of (2S)-2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-[(1R,2S)-2-methylcyclohexyl]propanamide (CID 11938729) is (2S)-2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-[(1R,2S)-2-methylcyclohexyl]propanamide.
What is the SMILES notation for (2S)-2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-[(1R,2S)-2-methylcyclohexyl]propanamide?
The canonical SMILES for (2S)-2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-[(1R,2S)-2-methylcyclohexyl]propanamide is Cc1cc(Br)ccc1NC(=O)CN(C)[C@@H](C)C(=O)N[C@@H]1CCCC[C@@H]1C.
What is the InChIKey of (2S)-2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-[(1R,2S)-2-methylcyclohexyl]propanamide?
The InChIKey is CMXCLCMYHWHECP-JLJPHGGASA-N. The full InChI is InChI=1S/C20H30BrN3O2/c1-13-7-5-6-8-17(13)23-20(26)15(3)24(4)12-19(25)22-18-10-9-16(21)11-14(18)2/h9-11,13,15,17H,5-8,12H2,1-4H3,(H,22,25)(H,23,26)/t13-,15-,17+/m0/s1.
What are the key properties of (2S)-2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-[(1R,2S)-2-methylcyclohexyl]propanamide?
(2S)-2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-[(1R,2S)-2-methylcyclohexyl]propanamide has a molecular weight of 424.38 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-[(1R,2S)-2-methylcyclohexyl]propanamide is sourced from PubChem (CID 11938729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).