methyl 1-[(3-bromobenzoyl)amino]-4-methylcyclohexane-1-carboxylate

C16H20BrNO3 — CID 55808918

IUPACmethyl 1-[(3-bromobenzoyl)amino]-4-methylcyclohexane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)c2cccc(Br)c2)CCC(C)CC1
InChIInChI=1S/C16H20BrNO3/c1-11-6-8-16(9-7-11,15(20)21-2)18-14(19)12-4-3-5-13(17)10-12/h3-5,10-11H,6-9H2,1-2H3,(H,18,19)
InChIKeyMDHHRTIREHKKEZ-UHFFFAOYSA-N
MW354.24 g/mol
LogP3.30
Rot. Bonds3

About methyl 1-[(3-bromobenzoyl)amino]-4-methylcyclohexane-1-carboxylate

methyl 1-[(3-bromobenzoyl)amino]-4-methylcyclohexane-1-carboxylate (PubChem CID 55808918) has the molecular formula C16H20BrNO3 and a molecular weight of 354.24 g/mol. Its IUPAC name is methyl 1-[(3-bromobenzoyl)amino]-4-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(3-bromobenzoyl)amino]-4-methylcyclohexane-1-carboxylate
PubChem CID55808918
Molecular FormulaC16H20BrNO3
Molecular Weight354.24 g/mol
Exact Mass353.06
IUPAC Namemethyl 1-[(3-bromobenzoyl)amino]-4-methylcyclohexane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)c2cccc(Br)c2)CCC(C)CC1
InChIInChI=1S/C16H20BrNO3/c1-11-6-8-16(9-7-11,15(20)21-2)18-14(19)12-4-3-5-13(17)10-12/h3-5,10-11H,6-9H2,1-2H3,(H,18,19)
InChIKeyMDHHRTIREHKKEZ-UHFFFAOYSA-N
XLogP3.30
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.24
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-N-(1-carbamothioyl-4-methylcyclohexyl)benzamide
CID 61121742
methyl 1-[[3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]amino]-4-methylcyclohexane-1-carboxylate
CID 55809047
methyl 1-[[1-(3-chlorophenyl)pyrazole-4-carbonyl]amino]-4-methylcyclohexane-1-carboxylate
CID 55876839
methyl 1-[[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-4-methylcyclohexane-1-carboxylate
CID 55808955
3-bromo-N-[1-(bromomethyl)-3-methylcyclohexyl]benzamide
CID 113275678
methyl 4-methyl-1-[(2-methylfuran-3-carbonyl)amino]cyclohexane-1-carboxylate
CID 51084600
methyl 1-[[3-[(2-methylcyclopropanecarbonyl)amino]benzoyl]amino]cyclohexane-1-carboxylate
CID 55670750
methyl 1-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]-4-methylcyclohexane-1-carboxylate
CID 94866081
methyl 4-[(3-bromobenzoyl)amino]piperidine-1-carboxylate
CID 47392498
methyl 1-[[2-[(4-ethoxybenzoyl)amino]-3-methylbutanoyl]amino]-4-methylcyclohexane-1-carboxylate
CID 55808917
3-bromo-N-[(1-hydroxy-3-methylcyclohexyl)methyl]benzamide
CID 65124230
methyl 1-[(4-fluoro-3-morpholin-4-ylsulfonylbenzoyl)amino]-4-methylcyclohexane-1-carboxylate
CID 55808885

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(3-bromobenzoyl)amino]-4-methylcyclohexane-1-carboxylate?
The IUPAC name of methyl 1-[(3-bromobenzoyl)amino]-4-methylcyclohexane-1-carboxylate (CID 55808918) is methyl 1-[(3-bromobenzoyl)amino]-4-methylcyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-[(3-bromobenzoyl)amino]-4-methylcyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-[(3-bromobenzoyl)amino]-4-methylcyclohexane-1-carboxylate is COC(=O)C1(NC(=O)c2cccc(Br)c2)CCC(C)CC1.
What is the InChIKey of methyl 1-[(3-bromobenzoyl)amino]-4-methylcyclohexane-1-carboxylate?
The InChIKey is MDHHRTIREHKKEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO3/c1-11-6-8-16(9-7-11,15(20)21-2)18-14(19)12-4-3-5-13(17)10-12/h3-5,10-11H,6-9H2,1-2H3,(H,18,19).
What are the key properties of methyl 1-[(3-bromobenzoyl)amino]-4-methylcyclohexane-1-carboxylate?
methyl 1-[(3-bromobenzoyl)amino]-4-methylcyclohexane-1-carboxylate has a molecular weight of 354.24 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(3-bromobenzoyl)amino]-4-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 55808918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).