4-ethyl-1-(4-methylpentan-2-ylcarbamoylamino)cyclohexane-1-carboxylic acid

C16H30N2O3 — CID 61197269

IUPAC4-ethyl-1-(4-methylpentan-2-ylcarbamoylamino)cyclohexane-1-carboxylic acid
SMILESCCC1CCC(NC(=O)NC(C)CC(C)C)(C(=O)O)CC1
InChIInChI=1S/C16H30N2O3/c1-5-13-6-8-16(9-7-13,14(19)20)18-15(21)17-12(4)10-11(2)3/h11-13H,5-10H2,1-4H3,(H,19,20)(H2,17,18,21)
InChIKeyZOGRDIUFPQWVBZ-UHFFFAOYSA-N
MW298.43 g/mol
LogP3.14
Rot. Bonds6

About 4-ethyl-1-(4-methylpentan-2-ylcarbamoylamino)cyclohexane-1-carboxylic acid

4-ethyl-1-(4-methylpentan-2-ylcarbamoylamino)cyclohexane-1-carboxylic acid (PubChem CID 61197269) has the molecular formula C16H30N2O3 and a molecular weight of 298.43 g/mol. Its IUPAC name is 4-ethyl-1-(4-methylpentan-2-ylcarbamoylamino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-1-(4-methylpentan-2-ylcarbamoylamino)cyclohexane-1-carboxylic acid
PubChem CID61197269
Molecular FormulaC16H30N2O3
Molecular Weight298.43 g/mol
Exact Mass298.23
IUPAC Name4-ethyl-1-(4-methylpentan-2-ylcarbamoylamino)cyclohexane-1-carboxylic acid
SMILESCCC1CCC(NC(=O)NC(C)CC(C)C)(C(=O)O)CC1
InChIInChI=1S/C16H30N2O3/c1-5-13-6-8-16(9-7-13,14(19)20)18-15(21)17-12(4)10-11(2)3/h11-13H,5-10H2,1-4H3,(H,19,20)(H2,17,18,21)
InChIKeyZOGRDIUFPQWVBZ-UHFFFAOYSA-N
XLogP3.14
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

4-ethyl-1-(2-methylpropylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 60710261
1-[[(2R)-2-amino-4-methylpentanoyl]amino]-4-ethylcyclohexane-1-carboxylic acid
CID 103870909
1-(carbamoylamino)-4-ethylcyclohexane-1-carboxylic acid
CID 43163266
4-ethyl-1-(2-methylpropoxycarbonylamino)cyclohexane-1-carboxylic acid
CID 43163264
4-ethyl-1-[3-(ethylamino)butanoylamino]cyclohexane-1-carboxylic acid
CID 62838707
4-ethyl-1-(2-methylbutan-2-ylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 61186572
1-[[butan-2-yl(methyl)carbamoyl]amino]-4-ethylcyclohexane-1-carboxylic acid
CID 61196629
4-ethyl-1-[(2-propan-2-ylsulfanylacetyl)amino]cyclohexane-1-carboxylic acid
CID 43172614
1-[2-(carbamoylamino)ethylcarbamoylamino]-4-ethylcyclohexane-1-carboxylic acid
CID 83113849
4-ethyl-1-(piperidin-4-ylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 61403150
1-[2-(dimethylamino)ethylcarbamoylamino]-4-ethylcyclohexane-1-carboxylic acid
CID 61187593
4-methyl-1-(pent-4-en-2-ylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 113363979

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-(4-methylpentan-2-ylcarbamoylamino)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-ethyl-1-(4-methylpentan-2-ylcarbamoylamino)cyclohexane-1-carboxylic acid (CID 61197269) is 4-ethyl-1-(4-methylpentan-2-ylcarbamoylamino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-ethyl-1-(4-methylpentan-2-ylcarbamoylamino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-ethyl-1-(4-methylpentan-2-ylcarbamoylamino)cyclohexane-1-carboxylic acid is CCC1CCC(NC(=O)NC(C)CC(C)C)(C(=O)O)CC1.
What is the InChIKey of 4-ethyl-1-(4-methylpentan-2-ylcarbamoylamino)cyclohexane-1-carboxylic acid?
The InChIKey is ZOGRDIUFPQWVBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O3/c1-5-13-6-8-16(9-7-13,14(19)20)18-15(21)17-12(4)10-11(2)3/h11-13H,5-10H2,1-4H3,(H,19,20)(H2,17,18,21).
What are the key properties of 4-ethyl-1-(4-methylpentan-2-ylcarbamoylamino)cyclohexane-1-carboxylic acid?
4-ethyl-1-(4-methylpentan-2-ylcarbamoylamino)cyclohexane-1-carboxylic acid has a molecular weight of 298.43 g/mol, XLogP of 3.14, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-(4-methylpentan-2-ylcarbamoylamino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 61197269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).