4-(5,5-dimethylhexylcarbamoylamino)cyclohexane-1-carboxylic acid

C16H30N2O3 — CID 122000907

IUPAC4-(5,5-dimethylhexylcarbamoylamino)cyclohexane-1-carboxylic acid
SMILESCC(C)(C)CCCCNC(=O)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C16H30N2O3/c1-16(2,3)10-4-5-11-17-15(21)18-13-8-6-12(7-9-13)14(19)20/h12-13H,4-11H2,1-3H3,(H,19,20)(H2,17,18,21)
InChIKeyOPACQTIDCVUCKR-UHFFFAOYSA-N
MW298.43 g/mol
LogP3.15
Rot. Bonds6

About 4-(5,5-dimethylhexylcarbamoylamino)cyclohexane-1-carboxylic acid

4-(5,5-dimethylhexylcarbamoylamino)cyclohexane-1-carboxylic acid (PubChem CID 122000907) has the molecular formula C16H30N2O3 and a molecular weight of 298.43 g/mol. Its IUPAC name is 4-(5,5-dimethylhexylcarbamoylamino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(5,5-dimethylhexylcarbamoylamino)cyclohexane-1-carboxylic acid
PubChem CID122000907
Molecular FormulaC16H30N2O3
Molecular Weight298.43 g/mol
Exact Mass298.23
IUPAC Name4-(5,5-dimethylhexylcarbamoylamino)cyclohexane-1-carboxylic acid
SMILESCC(C)(C)CCCCNC(=O)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C16H30N2O3/c1-16(2,3)10-4-5-11-17-15(21)18-13-8-6-12(7-9-13)14(19)20/h12-13H,4-11H2,1-3H3,(H,19,20)(H2,17,18,21)
InChIKeyOPACQTIDCVUCKR-UHFFFAOYSA-N
XLogP3.15
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 ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-cyclopropyl-3-(4,4-dimethylpentyl)urea
CID 110617831
1-cyclopropyl-3-(3,3-dimethylbutyl)urea
CID 115580158
4-[3-(cyclobutanecarbonylamino)propylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 122024453
4-[[3-(cyclopropylamino)-3-oxopropyl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 79381463
cis-(1R,3S)-3-(4,4,4-trifluorobutylcarbamoylamino)cyclopentane-1-carboxylic acid
CID 114173658
cis-(1R,3S)-3-(2,2-dimethylpropylcarbamoylamino)cyclopentane-1-carboxylic acid
CID 106319362
4-[(2-methoxy-2-oxoethyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 61183538
cis-(1R,3S)-3-[(5-amino-5-oxopentyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 114173693
cis-(1R,3S)-3-(6-methylsulfanylhexylcarbamoylamino)cyclopentane-1-carboxylic acid
CID 106320461
1-hexyl-3-[4-(octylcarbamoylamino)cyclohexyl]urea
CID 10200800
4-[2-(methylsulfamoyl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 106340446
4-[(2-cyclopentyl-2-methylpropyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 122007737

Frequently Asked Questions

What is the IUPAC name of 4-(5,5-dimethylhexylcarbamoylamino)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-(5,5-dimethylhexylcarbamoylamino)cyclohexane-1-carboxylic acid (CID 122000907) is 4-(5,5-dimethylhexylcarbamoylamino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(5,5-dimethylhexylcarbamoylamino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(5,5-dimethylhexylcarbamoylamino)cyclohexane-1-carboxylic acid is CC(C)(C)CCCCNC(=O)NC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-(5,5-dimethylhexylcarbamoylamino)cyclohexane-1-carboxylic acid?
The InChIKey is OPACQTIDCVUCKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O3/c1-16(2,3)10-4-5-11-17-15(21)18-13-8-6-12(7-9-13)14(19)20/h12-13H,4-11H2,1-3H3,(H,19,20)(H2,17,18,21).
What are the key properties of 4-(5,5-dimethylhexylcarbamoylamino)cyclohexane-1-carboxylic acid?
4-(5,5-dimethylhexylcarbamoylamino)cyclohexane-1-carboxylic acid has a molecular weight of 298.43 g/mol, XLogP of 3.15, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,5-dimethylhexylcarbamoylamino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122000907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).