4-[2-(2-methylcyclohexyl)oxyethylcarbamoyl]cyclohexane-1-carboxylic acid

C17H29NO4 — CID 120672702

IUPAC4-[2-(2-methylcyclohexyl)oxyethylcarbamoyl]cyclohexane-1-carboxylic acid
SMILESCC1CCCCC1OCCNC(=O)C1CCC(C(=O)O)CC1
InChIInChI=1S/C17H29NO4/c1-12-4-2-3-5-15(12)22-11-10-18-16(19)13-6-8-14(9-7-13)17(20)21/h12-15H,2-11H2,1H3,(H,18,19)(H,20,21)
InChIKeyQGULANPTLSWSIN-UHFFFAOYSA-N
MW311.42 g/mol
LogP2.59
Rot. Bonds6

About 4-[2-(2-methylcyclohexyl)oxyethylcarbamoyl]cyclohexane-1-carboxylic acid

4-[2-(2-methylcyclohexyl)oxyethylcarbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 120672702) has the molecular formula C17H29NO4 and a molecular weight of 311.42 g/mol. Its IUPAC name is 4-[2-(2-methylcyclohexyl)oxyethylcarbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-(2-methylcyclohexyl)oxyethylcarbamoyl]cyclohexane-1-carboxylic acid
PubChem CID120672702
Molecular FormulaC17H29NO4
Molecular Weight311.42 g/mol
Exact Mass311.21
IUPAC Name4-[2-(2-methylcyclohexyl)oxyethylcarbamoyl]cyclohexane-1-carboxylic acid
SMILESCC1CCCCC1OCCNC(=O)C1CCC(C(=O)O)CC1
InChIInChI=1S/C17H29NO4/c1-12-4-2-3-5-15(12)22-11-10-18-16(19)13-6-8-14(9-7-13)17(20)21/h12-15H,2-11H2,1H3,(H,18,19)(H,20,21)
InChIKeyQGULANPTLSWSIN-UHFFFAOYSA-N
XLogP2.59
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.42
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-[2-(2-methylcyclohexyl)oxyethyl]cyclopentane-1-carboxamide
CID 119723094
N-[2-[(1R,2S)-2-methylcyclohexyl]oxyethyl]-1-sulfamoylpiperidine-4-carboxamide
CID 94824406
N-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]pyrrolidine-1-carboxamide
CID 52657660
N-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]pyrrolidine-1-carboxamide
CID 52657662
(2R)-N-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]-1-methylsulfonylpiperidine-2-carboxamide
CID 124805895
(2S)-N-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]-1-methylsulfonylpiperidine-2-carboxamide
CID 94026393
(3R)-N-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]-1-methylsulfonylpiperidine-3-carboxamide
CID 94122097
(2R)-N-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]-5-oxopyrrolidine-2-carboxamide
CID 124606026
1-[2-(2-methylcyclohexyl)oxyethyl]-3-(5-methylhexan-2-yl)urea
CID 112828680
4-(3-cyclopentyloxypropylcarbamoyl)cyclohexane-1-carboxylic acid
CID 120674146
1-[2-(2-methylcyclohexyl)oxyethyl]-3-phenylurea
CID 47034652
4-(cyclohexylmethylcarbamoyl)cyclohexane-1-carboxylic acid
CID 63782948

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-methylcyclohexyl)oxyethylcarbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[2-(2-methylcyclohexyl)oxyethylcarbamoyl]cyclohexane-1-carboxylic acid (CID 120672702) is 4-[2-(2-methylcyclohexyl)oxyethylcarbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[2-(2-methylcyclohexyl)oxyethylcarbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[2-(2-methylcyclohexyl)oxyethylcarbamoyl]cyclohexane-1-carboxylic acid is CC1CCCCC1OCCNC(=O)C1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[2-(2-methylcyclohexyl)oxyethylcarbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is QGULANPTLSWSIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO4/c1-12-4-2-3-5-15(12)22-11-10-18-16(19)13-6-8-14(9-7-13)17(20)21/h12-15H,2-11H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 4-[2-(2-methylcyclohexyl)oxyethylcarbamoyl]cyclohexane-1-carboxylic acid?
4-[2-(2-methylcyclohexyl)oxyethylcarbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 311.42 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-methylcyclohexyl)oxyethylcarbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120672702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).