1-[(3-imidazol-1-ylpropanoylamino)methyl]-4-methylcyclohexane-1-carboxylic acid

C15H23N3O3 — CID 115440880

IUPAC1-[(3-imidazol-1-ylpropanoylamino)methyl]-4-methylcyclohexane-1-carboxylic acid
SMILESCC1CCC(CNC(=O)CCn2ccnc2)(C(=O)O)CC1
InChIInChI=1S/C15H23N3O3/c1-12-2-5-15(6-3-12,14(20)21)10-17-13(19)4-8-18-9-7-16-11-18/h7,9,11-12H,2-6,8,10H2,1H3,(H,17,19)(H,20,21)
InChIKeyVEJWFLDSWQUMEY-UHFFFAOYSA-N
MW293.37 g/mol
LogP1.67
Rot. Bonds6

About 1-[(3-imidazol-1-ylpropanoylamino)methyl]-4-methylcyclohexane-1-carboxylic acid

1-[(3-imidazol-1-ylpropanoylamino)methyl]-4-methylcyclohexane-1-carboxylic acid (PubChem CID 115440880) has the molecular formula C15H23N3O3 and a molecular weight of 293.37 g/mol. Its IUPAC name is 1-[(3-imidazol-1-ylpropanoylamino)methyl]-4-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(3-imidazol-1-ylpropanoylamino)methyl]-4-methylcyclohexane-1-carboxylic acid
PubChem CID115440880
Molecular FormulaC15H23N3O3
Molecular Weight293.37 g/mol
Exact Mass293.17
IUPAC Name1-[(3-imidazol-1-ylpropanoylamino)methyl]-4-methylcyclohexane-1-carboxylic acid
SMILESCC1CCC(CNC(=O)CCn2ccnc2)(C(=O)O)CC1
InChIInChI=1S/C15H23N3O3/c1-12-2-5-15(6-3-12,14(20)21)10-17-13(19)4-8-18-9-7-16-11-18/h7,9,11-12H,2-6,8,10H2,1H3,(H,17,19)(H,20,21)
InChIKeyVEJWFLDSWQUMEY-UHFFFAOYSA-N
XLogP1.67
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3-ethoxypropanoylamino)methyl]-4-methylcyclohexane-1-carboxylic acid
CID 113310360
1-[(3-cyclopentylpropanoylamino)methyl]-4-methylcyclohexane-1-carboxylic acid
CID 115440979
1-[[3-(ethylamino)propanoylamino]methyl]-4-methylcyclohexane-1-carboxylic acid
CID 115442654
4-methyl-1-[(2-pyrazol-1-ylpropanoylamino)methyl]cyclohexane-1-carboxylic acid
CID 115441025
1-[(4-methoxybutanoylamino)methyl]-4-methylcyclohexane-1-carboxylic acid
CID 115440871
4-[(2-imidazol-1-ylethylcarbamoylamino)methyl]oxane-4-carboxylic acid
CID 115440421
4-ethyl-1-(3-imidazol-1-ylpropanoyl)piperidine-4-carboxylic acid
CID 63125262
3-imidazol-1-yl-N-(4-methylpyrrolidin-3-yl)propanamide
CID 104826173
1-[[(3-amino-3-methylbutanoyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid
CID 115442563
N-(2-aminopropyl)-3-imidazol-1-ylpropanamide
CID 63733352
N-[(1-hydroxy-4-methylcyclohexyl)methyl]-3-pyrazol-1-ylpropanamide
CID 65120280
1-(3-imidazol-1-ylpropanoyl)-4-propylpiperidine-4-carboxylic acid
CID 63125704

Frequently Asked Questions

What is the IUPAC name of 1-[(3-imidazol-1-ylpropanoylamino)methyl]-4-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(3-imidazol-1-ylpropanoylamino)methyl]-4-methylcyclohexane-1-carboxylic acid (CID 115440880) is 1-[(3-imidazol-1-ylpropanoylamino)methyl]-4-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(3-imidazol-1-ylpropanoylamino)methyl]-4-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(3-imidazol-1-ylpropanoylamino)methyl]-4-methylcyclohexane-1-carboxylic acid is CC1CCC(CNC(=O)CCn2ccnc2)(C(=O)O)CC1.
What is the InChIKey of 1-[(3-imidazol-1-ylpropanoylamino)methyl]-4-methylcyclohexane-1-carboxylic acid?
The InChIKey is VEJWFLDSWQUMEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3/c1-12-2-5-15(6-3-12,14(20)21)10-17-13(19)4-8-18-9-7-16-11-18/h7,9,11-12H,2-6,8,10H2,1H3,(H,17,19)(H,20,21).
What are the key properties of 1-[(3-imidazol-1-ylpropanoylamino)methyl]-4-methylcyclohexane-1-carboxylic acid?
1-[(3-imidazol-1-ylpropanoylamino)methyl]-4-methylcyclohexane-1-carboxylic acid has a molecular weight of 293.37 g/mol, XLogP of 1.67, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-imidazol-1-ylpropanoylamino)methyl]-4-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 115440880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).