3-methyl-1-[(3-methylimidazole-4-carbonyl)amino]cyclohexane-1-carboxylic acid

C13H19N3O3 — CID 103510492

IUPAC3-methyl-1-[(3-methylimidazole-4-carbonyl)amino]cyclohexane-1-carboxylic acid
SMILESCC1CCCC(NC(=O)c2cncn2C)(C(=O)O)C1
InChIInChI=1S/C13H19N3O3/c1-9-4-3-5-13(6-9,12(18)19)15-11(17)10-7-14-8-16(10)2/h7-9H,3-6H2,1-2H3,(H,15,17)(H,18,19)
InChIKeyDUXPGIVEBVTAIQ-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.18
Rot. Bonds3

About 3-methyl-1-[(3-methylimidazole-4-carbonyl)amino]cyclohexane-1-carboxylic acid

3-methyl-1-[(3-methylimidazole-4-carbonyl)amino]cyclohexane-1-carboxylic acid (PubChem CID 103510492) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is 3-methyl-1-[(3-methylimidazole-4-carbonyl)amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-[(3-methylimidazole-4-carbonyl)amino]cyclohexane-1-carboxylic acid
PubChem CID103510492
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name3-methyl-1-[(3-methylimidazole-4-carbonyl)amino]cyclohexane-1-carboxylic acid
SMILESCC1CCCC(NC(=O)c2cncn2C)(C(=O)O)C1
InChIInChI=1S/C13H19N3O3/c1-9-4-3-5-13(6-9,12(18)19)15-11(17)10-7-14-8-16(10)2/h7-9H,3-6H2,1-2H3,(H,15,17)(H,18,19)
InChIKeyDUXPGIVEBVTAIQ-UHFFFAOYSA-N
XLogP1.18
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-carbamothioyl-4-methylcyclohexyl)-3-methylimidazole-4-carboxamide
CID 103510980
3-methyl-1-[(2-methylpyridine-4-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 106752561
1-[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]-3-methylcyclohexane-1-carboxylic acid
CID 107497845
1-[(3,5-dibromobenzoyl)amino]-3-methylcyclohexane-1-carboxylic acid
CID 107971328
3-methyl-1-[(6-oxopyran-3-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 61290142
3-methyl-1-[(5-methyl-3-pyridinyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 107586079
1-[(4-ethylbenzoyl)amino]-3-methylcyclohexane-1-carboxylic acid
CID 61291254
3-methyl-1-[(3-methyl-1,2-oxazole-5-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 61289960
3-methyl-1-[3-(1,2,4-triazol-1-yl)propanoylamino]cyclohexane-1-carboxylic acid
CID 61291446
1-[(4-chloro-3-fluorobenzoyl)amino]-3-methylcyclohexane-1-carboxylic acid
CID 107997810
N-(4-carbamothioyl-1-methylpiperidin-4-yl)-3-methylimidazole-4-carboxamide
CID 103510987
1-[(2,4-difluorobenzoyl)amino]-3-methylcyclohexane-1-carboxylic acid
CID 61290502

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[(3-methylimidazole-4-carbonyl)amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-methyl-1-[(3-methylimidazole-4-carbonyl)amino]cyclohexane-1-carboxylic acid (CID 103510492) is 3-methyl-1-[(3-methylimidazole-4-carbonyl)amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-methyl-1-[(3-methylimidazole-4-carbonyl)amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-methyl-1-[(3-methylimidazole-4-carbonyl)amino]cyclohexane-1-carboxylic acid is CC1CCCC(NC(=O)c2cncn2C)(C(=O)O)C1.
What is the InChIKey of 3-methyl-1-[(3-methylimidazole-4-carbonyl)amino]cyclohexane-1-carboxylic acid?
The InChIKey is DUXPGIVEBVTAIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-9-4-3-5-13(6-9,12(18)19)15-11(17)10-7-14-8-16(10)2/h7-9H,3-6H2,1-2H3,(H,15,17)(H,18,19).
What are the key properties of 3-methyl-1-[(3-methylimidazole-4-carbonyl)amino]cyclohexane-1-carboxylic acid?
3-methyl-1-[(3-methylimidazole-4-carbonyl)amino]cyclohexane-1-carboxylic acid has a molecular weight of 265.31 g/mol, XLogP of 1.18, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[(3-methylimidazole-4-carbonyl)amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 103510492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).