1-(3-ethylpentan-3-ylcarbamoylamino)-4-methylcyclohexane-1-carboxylic acid

C16H30N2O3 — CID 65042943

IUPAC1-(3-ethylpentan-3-ylcarbamoylamino)-4-methylcyclohexane-1-carboxylic acid
SMILESCCC(CC)(CC)NC(=O)NC1(C(=O)O)CCC(C)CC1
InChIInChI=1S/C16H30N2O3/c1-5-15(6-2,7-3)17-14(21)18-16(13(19)20)10-8-12(4)9-11-16/h12H,5-11H2,1-4H3,(H,19,20)(H2,17,18,21)
InChIKeyXAGUILLZEKQKQU-UHFFFAOYSA-N
MW298.43 g/mol
LogP3.29
Rot. Bonds6

About 1-(3-ethylpentan-3-ylcarbamoylamino)-4-methylcyclohexane-1-carboxylic acid

1-(3-ethylpentan-3-ylcarbamoylamino)-4-methylcyclohexane-1-carboxylic acid (PubChem CID 65042943) has the molecular formula C16H30N2O3 and a molecular weight of 298.43 g/mol. Its IUPAC name is 1-(3-ethylpentan-3-ylcarbamoylamino)-4-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(3-ethylpentan-3-ylcarbamoylamino)-4-methylcyclohexane-1-carboxylic acid
PubChem CID65042943
Molecular FormulaC16H30N2O3
Molecular Weight298.43 g/mol
Exact Mass298.23
IUPAC Name1-(3-ethylpentan-3-ylcarbamoylamino)-4-methylcyclohexane-1-carboxylic acid
SMILESCCC(CC)(CC)NC(=O)NC1(C(=O)O)CCC(C)CC1
InChIInChI=1S/C16H30N2O3/c1-5-15(6-2,7-3)17-14(21)18-16(13(19)20)10-8-12(4)9-11-16/h12H,5-11H2,1-4H3,(H,19,20)(H2,17,18,21)
InChIKeyXAGUILLZEKQKQU-UHFFFAOYSA-N
XLogP3.29
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 ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-(cyclopentylcarbamoylamino)-4-methylcyclohexane-1-carboxylic acid
CID 16791650
4-ethyl-1-(2-methylbutan-2-ylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 61186572
1-(butanoylamino)-4-methylcyclohexane-1-carboxylic acid
CID 43163089
4-methyl-1-[[methyl(2-methylbutan-2-yl)carbamoyl]amino]cyclohexane-1-carboxylic acid
CID 63958332
1-(hex-1-yn-3-ylcarbamoylamino)-4-methylcyclohexane-1-carboxylic acid
CID 106232503
4-methyl-1-(2,3,3-trimethylbutylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 83142956
1-(cyclopentanecarbonylamino)-4-methylcyclohexane-1-carboxylic acid
CID 43341471
4-methyl-1-[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 61465603
1-(3-ethoxypropylcarbamoylamino)-4-methylcyclohexane-1-carboxylic acid
CID 61190263
4-methyl-1-[2-[(2-methylpropan-2-yl)oxy]ethylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 115942365
4-methyl-1-(3-methylbutanoylamino)cyclohexane-1-carboxylic acid
CID 43163143
1-[(2-butan-2-yloxyacetyl)amino]-4-methylcyclohexane-1-carboxylic acid
CID 120530092

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylpentan-3-ylcarbamoylamino)-4-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-(3-ethylpentan-3-ylcarbamoylamino)-4-methylcyclohexane-1-carboxylic acid (CID 65042943) is 1-(3-ethylpentan-3-ylcarbamoylamino)-4-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(3-ethylpentan-3-ylcarbamoylamino)-4-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(3-ethylpentan-3-ylcarbamoylamino)-4-methylcyclohexane-1-carboxylic acid is CCC(CC)(CC)NC(=O)NC1(C(=O)O)CCC(C)CC1.
What is the InChIKey of 1-(3-ethylpentan-3-ylcarbamoylamino)-4-methylcyclohexane-1-carboxylic acid?
The InChIKey is XAGUILLZEKQKQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O3/c1-5-15(6-2,7-3)17-14(21)18-16(13(19)20)10-8-12(4)9-11-16/h12H,5-11H2,1-4H3,(H,19,20)(H2,17,18,21).
What are the key properties of 1-(3-ethylpentan-3-ylcarbamoylamino)-4-methylcyclohexane-1-carboxylic acid?
1-(3-ethylpentan-3-ylcarbamoylamino)-4-methylcyclohexane-1-carboxylic acid has a molecular weight of 298.43 g/mol, XLogP of 3.29, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylpentan-3-ylcarbamoylamino)-4-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 65042943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).