3-[(2,4-dimethylcyclohexyl)carbamoylamino]cyclohexane-1-carboxylic acid

C16H28N2O3 — CID 63999198

IUPAC3-[(2,4-dimethylcyclohexyl)carbamoylamino]cyclohexane-1-carboxylic acid
SMILESCC1CCC(NC(=O)NC2CCCC(C(=O)O)C2)C(C)C1
InChIInChI=1S/C16H28N2O3/c1-10-6-7-14(11(2)8-10)18-16(21)17-13-5-3-4-12(9-13)15(19)20/h10-14H,3-9H2,1-2H3,(H,19,20)(H2,17,18,21)
InChIKeyJFAUNHLVLZSHTG-UHFFFAOYSA-N
MW296.41 g/mol
LogP2.75
Rot. Bonds3

About 3-[(2,4-dimethylcyclohexyl)carbamoylamino]cyclohexane-1-carboxylic acid

3-[(2,4-dimethylcyclohexyl)carbamoylamino]cyclohexane-1-carboxylic acid (PubChem CID 63999198) has the molecular formula C16H28N2O3 and a molecular weight of 296.41 g/mol. Its IUPAC name is 3-[(2,4-dimethylcyclohexyl)carbamoylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(2,4-dimethylcyclohexyl)carbamoylamino]cyclohexane-1-carboxylic acid
PubChem CID63999198
Molecular FormulaC16H28N2O3
Molecular Weight296.41 g/mol
Exact Mass296.21
IUPAC Name3-[(2,4-dimethylcyclohexyl)carbamoylamino]cyclohexane-1-carboxylic acid
SMILESCC1CCC(NC(=O)NC2CCCC(C(=O)O)C2)C(C)C1
InChIInChI=1S/C16H28N2O3/c1-10-6-7-14(11(2)8-10)18-16(21)17-13-5-3-4-12(9-13)15(19)20/h10-14H,3-9H2,1-2H3,(H,19,20)(H2,17,18,21)
InChIKeyJFAUNHLVLZSHTG-UHFFFAOYSA-N
XLogP2.75
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(2,4-dimethylcyclohexyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 63997378
3-(cycloheptylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 63043004
3-[(3-ethyl-2-methylcyclopentyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 64914232
4-[(2,4-dimethylcyclohexyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 63997990
3-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 80720615
cis-(1S,3R)-3-methylcyclohexane-1-carboxylic acid;N-[(1S,3R)-3-methylcyclohexyl]acetamide
CID 158462495
1-(2,4-dimethylcyclohexyl)-3-ethylurea
CID 115626414
1-(2-hydroxycyclohexyl)-3-(3-methylcyclohexyl)urea
CID 110933307
1-cyclobutyl-3-(4-methylcyclohexyl)urea
CID 103653458
trans-(1S,3S)-3-methylcyclohexane-1-carboxylic acid
CID 86308884
1-[(2,4-dimethylcyclohexyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 63998601
cis-(1R,3S)-3-[(2-ethylcyclopropyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 106320416

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dimethylcyclohexyl)carbamoylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-[(2,4-dimethylcyclohexyl)carbamoylamino]cyclohexane-1-carboxylic acid (CID 63999198) is 3-[(2,4-dimethylcyclohexyl)carbamoylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[(2,4-dimethylcyclohexyl)carbamoylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[(2,4-dimethylcyclohexyl)carbamoylamino]cyclohexane-1-carboxylic acid is CC1CCC(NC(=O)NC2CCCC(C(=O)O)C2)C(C)C1.
What is the InChIKey of 3-[(2,4-dimethylcyclohexyl)carbamoylamino]cyclohexane-1-carboxylic acid?
The InChIKey is JFAUNHLVLZSHTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O3/c1-10-6-7-14(11(2)8-10)18-16(21)17-13-5-3-4-12(9-13)15(19)20/h10-14H,3-9H2,1-2H3,(H,19,20)(H2,17,18,21).
What are the key properties of 3-[(2,4-dimethylcyclohexyl)carbamoylamino]cyclohexane-1-carboxylic acid?
3-[(2,4-dimethylcyclohexyl)carbamoylamino]cyclohexane-1-carboxylic acid has a molecular weight of 296.41 g/mol, XLogP of 2.75, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dimethylcyclohexyl)carbamoylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 63999198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).