1-[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]-3-methylcyclohexane-1-carboxylic acid

C14H22N4O3 — CID 107497845

IUPAC1-[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]-3-methylcyclohexane-1-carboxylic acid
SMILESCC1CCCC(NC(=O)c2cn(CCN)cn2)(C(=O)O)C1
InChIInChI=1S/C14H22N4O3/c1-10-3-2-4-14(7-10,13(20)21)17-12(19)11-8-18(6-5-15)9-16-11/h8-10H,2-7,15H2,1H3,(H,17,19)(H,20,21)
InChIKeyDNKMSZNLHQZPJG-UHFFFAOYSA-N
MW294.36 g/mol
LogP0.61
Rot. Bonds5

About 1-[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]-3-methylcyclohexane-1-carboxylic acid

1-[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]-3-methylcyclohexane-1-carboxylic acid (PubChem CID 107497845) has the molecular formula C14H22N4O3 and a molecular weight of 294.36 g/mol. Its IUPAC name is 1-[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]-3-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]-3-methylcyclohexane-1-carboxylic acid
PubChem CID107497845
Molecular FormulaC14H22N4O3
Molecular Weight294.36 g/mol
Exact Mass294.17
IUPAC Name1-[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]-3-methylcyclohexane-1-carboxylic acid
SMILESCC1CCCC(NC(=O)c2cn(CCN)cn2)(C(=O)O)C1
InChIInChI=1S/C14H22N4O3/c1-10-3-2-4-14(7-10,13(20)21)17-12(19)11-8-18(6-5-15)9-16-11/h8-10H,2-7,15H2,1H3,(H,17,19)(H,20,21)
InChIKeyDNKMSZNLHQZPJG-UHFFFAOYSA-N
XLogP0.61
TPSA110.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]-3-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]-3-methylcyclohexane-1-carboxylic acid (CID 107497845) is 1-[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]-3-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]-3-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]-3-methylcyclohexane-1-carboxylic acid is CC1CCCC(NC(=O)c2cn(CCN)cn2)(C(=O)O)C1.
What is the InChIKey of 1-[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]-3-methylcyclohexane-1-carboxylic acid?
The InChIKey is DNKMSZNLHQZPJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O3/c1-10-3-2-4-14(7-10,13(20)21)17-12(19)11-8-18(6-5-15)9-16-11/h8-10H,2-7,15H2,1H3,(H,17,19)(H,20,21).
What are the key properties of 1-[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]-3-methylcyclohexane-1-carboxylic acid?
1-[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]-3-methylcyclohexane-1-carboxylic acid has a molecular weight of 294.36 g/mol, XLogP of 0.61, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]-3-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 107497845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).