1-[2-(carbamoylamino)ethylcarbamoylamino]-4-ethylcyclohexane-1-carboxylic acid

C13H24N4O4 — CID 83113849

IUPAC1-[2-(carbamoylamino)ethylcarbamoylamino]-4-ethylcyclohexane-1-carboxylic acid
SMILESCCC1CCC(NC(=O)NCCNC(N)=O)(C(=O)O)CC1
InChIInChI=1S/C13H24N4O4/c1-2-9-3-5-13(6-4-9,10(18)19)17-12(21)16-8-7-15-11(14)20/h9H,2-8H2,1H3,(H,18,19)(H3,14,15,20)(H2,16,17,21)
InChIKeyYIDZETUZMBCGPP-UHFFFAOYSA-N
MW300.36 g/mol
LogP0.38
Rot. Bonds6

About 1-[2-(carbamoylamino)ethylcarbamoylamino]-4-ethylcyclohexane-1-carboxylic acid

1-[2-(carbamoylamino)ethylcarbamoylamino]-4-ethylcyclohexane-1-carboxylic acid (PubChem CID 83113849) has the molecular formula C13H24N4O4 and a molecular weight of 300.36 g/mol. Its IUPAC name is 1-[2-(carbamoylamino)ethylcarbamoylamino]-4-ethylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-(carbamoylamino)ethylcarbamoylamino]-4-ethylcyclohexane-1-carboxylic acid
PubChem CID83113849
Molecular FormulaC13H24N4O4
Molecular Weight300.36 g/mol
Exact Mass300.18
IUPAC Name1-[2-(carbamoylamino)ethylcarbamoylamino]-4-ethylcyclohexane-1-carboxylic acid
SMILESCCC1CCC(NC(=O)NCCNC(N)=O)(C(=O)O)CC1
InChIInChI=1S/C13H24N4O4/c1-2-9-3-5-13(6-4-9,10(18)19)17-12(21)16-8-7-15-11(14)20/h9H,2-8H2,1H3,(H,18,19)(H3,14,15,20)(H2,16,17,21)
InChIKeyYIDZETUZMBCGPP-UHFFFAOYSA-N
XLogP0.38
TPSA133.55 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 50.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[2-(carbamoylamino)ethylcarbamoylamino]-4-ethylcyclohexane-1-carboxylic acid 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

1-(carbamoylamino)-4-ethylcyclohexane-1-carboxylic acid
CID 43163266
1-[2-(dimethylamino)ethylcarbamoylamino]-4-ethylcyclohexane-1-carboxylic acid
CID 61187593
4-ethyl-1-(2-methylpropylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 60710261
4-ethyl-1-(2-methylbutan-2-ylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 61186572
1-[[(2R)-2-amino-4-methylpentanoyl]amino]-4-ethylcyclohexane-1-carboxylic acid
CID 103870909
4-ethyl-1-(piperidin-4-ylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 61403150
4-ethyl-1-(4-methylpentan-2-ylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 61197269
1-(2-carbamoyloxyethylcarbamoylamino)-4-methylcyclohexane-1-carboxylic acid
CID 83204760
4-ethyl-1-(furan-2-ylmethylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 61188086
4-ethyl-1-(2-methylpropoxycarbonylamino)cyclohexane-1-carboxylic acid
CID 43163264
1-[[cyclopropyl(ethyl)carbamoyl]amino]-4-ethylcyclohexane-1-carboxylic acid
CID 61195802
4-ethyl-1-[[2-methyl-2-(methylamino)propanoyl]amino]cyclohexane-1-carboxylic acid
CID 62845996

Frequently Asked Questions

What is the IUPAC name of 1-[2-(carbamoylamino)ethylcarbamoylamino]-4-ethylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-[2-(carbamoylamino)ethylcarbamoylamino]-4-ethylcyclohexane-1-carboxylic acid (CID 83113849) is 1-[2-(carbamoylamino)ethylcarbamoylamino]-4-ethylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[2-(carbamoylamino)ethylcarbamoylamino]-4-ethylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[2-(carbamoylamino)ethylcarbamoylamino]-4-ethylcyclohexane-1-carboxylic acid is CCC1CCC(NC(=O)NCCNC(N)=O)(C(=O)O)CC1.
What is the InChIKey of 1-[2-(carbamoylamino)ethylcarbamoylamino]-4-ethylcyclohexane-1-carboxylic acid?
The InChIKey is YIDZETUZMBCGPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O4/c1-2-9-3-5-13(6-4-9,10(18)19)17-12(21)16-8-7-15-11(14)20/h9H,2-8H2,1H3,(H,18,19)(H3,14,15,20)(H2,16,17,21).
What are the key properties of 1-[2-(carbamoylamino)ethylcarbamoylamino]-4-ethylcyclohexane-1-carboxylic acid?
1-[2-(carbamoylamino)ethylcarbamoylamino]-4-ethylcyclohexane-1-carboxylic acid has a molecular weight of 300.36 g/mol, XLogP of 0.38, 6 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(carbamoylamino)ethylcarbamoylamino]-4-ethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 83113849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).