methyl 4-bromo-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]amino]benzoate

C19H26BrNO4 — CID 178071406

IUPACmethyl 4-bromo-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]amino]benzoate
SMILESCOC(=O)c1ccc(Br)cc1NC1CCC(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H26BrNO4/c1-19(2,3)25-17(22)12-5-8-14(9-6-12)21-16-11-13(20)7-10-15(16)18(23)24-4/h7,10-12,14,21H,5-6,8-9H2,1-4H3
InChIKeyPAKJNLNHLPOJGG-UHFFFAOYSA-N
MW412.32 g/mol
LogP4.55
Rot. Bonds4

About methyl 4-bromo-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]amino]benzoate

methyl 4-bromo-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]amino]benzoate (PubChem CID 178071406) has the molecular formula C19H26BrNO4 and a molecular weight of 412.32 g/mol. Its IUPAC name is methyl 4-bromo-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-bromo-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]amino]benzoate
PubChem CID178071406
Molecular FormulaC19H26BrNO4
Molecular Weight412.32 g/mol
Exact Mass411.10
IUPAC Namemethyl 4-bromo-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]amino]benzoate
SMILESCOC(=O)c1ccc(Br)cc1NC1CCC(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H26BrNO4/c1-19(2,3)25-17(22)12-5-8-14(9-6-12)21-16-11-13(20)7-10-15(16)18(23)24-4/h7,10-12,14,21H,5-6,8-9H2,1-4H3
InChIKeyPAKJNLNHLPOJGG-UHFFFAOYSA-N
XLogP4.55
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.32
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-bromo-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-ethenyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]amino]benzoate
CID 178071138
tert-butyl N-[4-(2,5-dibromoanilino)cyclohexyl]carbamate
CID 103715445
tert-butyl 4-(5-bromo-3-methoxycarbonyl-2-methylanilino)piperidine-1-carboxylate
CID 70872672
methyl 5-bromo-3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]carbamoylamino]thiophene-2-carboxylate
CID 71004352
methyl 2-(cyclopropylamino)benzoate
CID 83697867
methyl 2-(cyclopropylamino)-4-nitrobenzoate
CID 142792766
tert-butyl N-[4-(4-bromo-2-ethylanilino)cyclohexyl]carbamate
CID 113259602
tert-butyl 5-bromo-3-(cyclopropylamino)indole-1-carboxylate
CID 175567667
methyl 4-chloro-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]amino]-1,3-thiazole-5-carboxylate
CID 86814445
tert-butyl cyclopropanecarboxylate
CID 157212632
methyl 5-bromo-3-(cyclopentylamino)-2-methylbenzoate
CID 70872494
methyl 4-fluoro-2-[(4-propan-2-ylcyclohexyl)amino]benzoate
CID 63446386

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]amino]benzoate?
The IUPAC name of methyl 4-bromo-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]amino]benzoate (CID 178071406) is methyl 4-bromo-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]amino]benzoate.
What is the SMILES notation for methyl 4-bromo-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]amino]benzoate?
The canonical SMILES for methyl 4-bromo-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]amino]benzoate is COC(=O)c1ccc(Br)cc1NC1CCC(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of methyl 4-bromo-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]amino]benzoate?
The InChIKey is PAKJNLNHLPOJGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26BrNO4/c1-19(2,3)25-17(22)12-5-8-14(9-6-12)21-16-11-13(20)7-10-15(16)18(23)24-4/h7,10-12,14,21H,5-6,8-9H2,1-4H3.
What are the key properties of methyl 4-bromo-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]amino]benzoate?
methyl 4-bromo-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]amino]benzoate has a molecular weight of 412.32 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]amino]benzoate is sourced from PubChem (CID 178071406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).