5-bromo-2-methyl-3-[methyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]benzoic acid

C20H29BrN2O4 — CID 152618328

IUPAC5-bromo-2-methyl-3-[methyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]benzoic acid
SMILESCc1c(C(=O)O)cc(Br)cc1N(C)C1CCC(NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H29BrN2O4/c1-12-16(18(24)25)10-13(21)11-17(12)23(5)15-8-6-14(7-9-15)22-19(26)27-20(2,3)4/h10-11,14-15H,6-9H2,1-5H3,(H,22,26)(H,24,25)
InChIKeyZAZLGQJIPVZXEF-UHFFFAOYSA-N
MW441.37 g/mol
LogP4.73
Rot. Bonds4

About 5-bromo-2-methyl-3-[methyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]benzoic acid

5-bromo-2-methyl-3-[methyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]benzoic acid (PubChem CID 152618328) has the molecular formula C20H29BrN2O4 and a molecular weight of 441.37 g/mol. Its IUPAC name is 5-bromo-2-methyl-3-[methyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]benzoic acid.

Molecular Properties

Compound Name5-bromo-2-methyl-3-[methyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]benzoic acid
PubChem CID152618328
Molecular FormulaC20H29BrN2O4
Molecular Weight441.37 g/mol
Exact Mass440.13
IUPAC Name5-bromo-2-methyl-3-[methyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]benzoic acid
SMILESCc1c(C(=O)O)cc(Br)cc1N(C)C1CCC(NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H29BrN2O4/c1-12-16(18(24)25)10-13(21)11-17(12)23(5)15-8-6-14(7-9-15)22-19(26)27-20(2,3)4/h10-11,14-15H,6-9H2,1-5H3,(H,22,26)(H,24,25)
InChIKeyZAZLGQJIPVZXEF-UHFFFAOYSA-N
XLogP4.73
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.37
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-2-methyl-3-[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]benzoic acid
CID 125498102
5-bromo-3-[ethyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-methylbenzoic acid
CID 90101733
methyl 5-bromo-2-methyl-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl]benzoate
CID 161298109
(2R)-7-bromo-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylic acid
CID 126482177
tert-butyl N-[4-[methyl-(5-phenyl-1,2,4-oxadiazol-3-yl)amino]cyclohexyl]carbamate
CID 133483879
tert-butyl 3-(5-bromo-3-ethyl-N,2-dimethylanilino)pyrrolidine-1-carboxylate
CID 153279476
5-cyano-2-methyl-3-[1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]ethylamino]benzoic acid
CID 141368098
5-ethynyl-2-methyl-3-[1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]ethylamino]benzoic acid
CID 121375242
methyl 3-[ethyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-5-ethynyl-2-methylbenzoate
CID 90150901
tert-butyl N-[1-[[3-bromo-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]carbamate
CID 158272872
benzyl N-methyl-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 91361033
methyl 5-[3-(dimethylamino)prop-1-ynyl]-3-[ethyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-2-methylbenzoate
CID 90150848

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methyl-3-[methyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]benzoic acid?
The IUPAC name of 5-bromo-2-methyl-3-[methyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]benzoic acid (CID 152618328) is 5-bromo-2-methyl-3-[methyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]benzoic acid.
What is the SMILES notation for 5-bromo-2-methyl-3-[methyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]benzoic acid?
The canonical SMILES for 5-bromo-2-methyl-3-[methyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]benzoic acid is Cc1c(C(=O)O)cc(Br)cc1N(C)C1CCC(NC(=O)OC(C)(C)C)CC1.
What is the InChIKey of 5-bromo-2-methyl-3-[methyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]benzoic acid?
The InChIKey is ZAZLGQJIPVZXEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29BrN2O4/c1-12-16(18(24)25)10-13(21)11-17(12)23(5)15-8-6-14(7-9-15)22-19(26)27-20(2,3)4/h10-11,14-15H,6-9H2,1-5H3,(H,22,26)(H,24,25).
What are the key properties of 5-bromo-2-methyl-3-[methyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]benzoic acid?
5-bromo-2-methyl-3-[methyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]benzoic acid has a molecular weight of 441.37 g/mol, XLogP of 4.73, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methyl-3-[methyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]benzoic acid is sourced from PubChem (CID 152618328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).