4-[2-(4-methylphenyl)ethyl-(oxolan-2-ylmethyl)carbamoyl]cyclohexane-1-carboxylic acid

C22H31NO4 — CID 120673914

IUPAC4-[2-(4-methylphenyl)ethyl-(oxolan-2-ylmethyl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESCc1ccc(CCN(CC2CCCO2)C(=O)C2CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C22H31NO4/c1-16-4-6-17(7-5-16)12-13-23(15-20-3-2-14-27-20)21(24)18-8-10-19(11-9-18)22(25)26/h4-7,18-20H,2-3,8-15H2,1H3,(H,25,26)
InChIKeyBIOVXPRLRZPKFM-UHFFFAOYSA-N
MW373.49 g/mol
LogP3.44
Rot. Bonds7

About 4-[2-(4-methylphenyl)ethyl-(oxolan-2-ylmethyl)carbamoyl]cyclohexane-1-carboxylic acid

4-[2-(4-methylphenyl)ethyl-(oxolan-2-ylmethyl)carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 120673914) has the molecular formula C22H31NO4 and a molecular weight of 373.49 g/mol. Its IUPAC name is 4-[2-(4-methylphenyl)ethyl-(oxolan-2-ylmethyl)carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-(4-methylphenyl)ethyl-(oxolan-2-ylmethyl)carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID120673914
Molecular FormulaC22H31NO4
Molecular Weight373.49 g/mol
Exact Mass373.23
IUPAC Name4-[2-(4-methylphenyl)ethyl-(oxolan-2-ylmethyl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESCc1ccc(CCN(CC2CCCO2)C(=O)C2CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C22H31NO4/c1-16-4-6-17(7-5-16)12-13-23(15-20-3-2-14-27-20)21(24)18-8-10-19(11-9-18)22(25)26/h4-7,18-20H,2-3,8-15H2,1H3,(H,25,26)
InChIKeyBIOVXPRLRZPKFM-UHFFFAOYSA-N
XLogP3.44
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.49
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(4-methylphenyl)ethyl]-N-(oxolan-2-ylmethyl)acetamide
CID 71993848
4-[benzyl-[[(2R)-oxolan-2-yl]methyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 129467722
1-amino-N-[2-(4-methylphenyl)ethyl]-N-(oxolan-2-ylmethyl)cyclopropane-1-carboxamide;hydrochloride
CID 119805841
N-[2-(4-methylphenyl)ethyl]-2-oxo-N-[[(2R)-oxolan-2-yl]methyl]-1H-pyridine-4-carboxamide
CID 97070355
N-[2-(4-methylphenyl)ethyl]-N-(oxolan-2-ylmethyl)-2H-triazole-4-carboxamide
CID 71993854
3-amino-N-[2-(4-methylphenyl)ethyl]-N-(oxolan-2-ylmethyl)benzamide
CID 119805868
3-amino-N-[2-(4-methylphenyl)ethyl]-N-[[(2R)-oxolan-2-yl]methyl]pyrazine-2-carboxamide
CID 96568637
4-amino-3-methoxy-N-[2-(4-methylphenyl)ethyl]-N-(oxolan-2-ylmethyl)butanamide;hydrochloride
CID 120593485
3-amino-N-[2-(4-methylphenyl)ethyl]-N-(oxolan-2-ylmethyl)pyrazine-2-carboxamide
CID 71993852
(2S)-2-amino-N-[2-(4-methylphenyl)ethyl]-4-methylsulfanyl-N-(oxolan-2-ylmethyl)butanamide
CID 119336274
N-(dimethylsulfamoyl)-2-(4-methylphenyl)-N-(oxolan-2-ylmethyl)ethanamine
CID 71997165
N-[2-(4-methylphenyl)ethyl]-N-(oxolan-2-ylmethyl)-3-piperidin-4-ylbutanamide;hydrochloride
CID 119805871

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-methylphenyl)ethyl-(oxolan-2-ylmethyl)carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[2-(4-methylphenyl)ethyl-(oxolan-2-ylmethyl)carbamoyl]cyclohexane-1-carboxylic acid (CID 120673914) is 4-[2-(4-methylphenyl)ethyl-(oxolan-2-ylmethyl)carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[2-(4-methylphenyl)ethyl-(oxolan-2-ylmethyl)carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[2-(4-methylphenyl)ethyl-(oxolan-2-ylmethyl)carbamoyl]cyclohexane-1-carboxylic acid is Cc1ccc(CCN(CC2CCCO2)C(=O)C2CCC(C(=O)O)CC2)cc1.
What is the InChIKey of 4-[2-(4-methylphenyl)ethyl-(oxolan-2-ylmethyl)carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is BIOVXPRLRZPKFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO4/c1-16-4-6-17(7-5-16)12-13-23(15-20-3-2-14-27-20)21(24)18-8-10-19(11-9-18)22(25)26/h4-7,18-20H,2-3,8-15H2,1H3,(H,25,26).
What are the key properties of 4-[2-(4-methylphenyl)ethyl-(oxolan-2-ylmethyl)carbamoyl]cyclohexane-1-carboxylic acid?
4-[2-(4-methylphenyl)ethyl-(oxolan-2-ylmethyl)carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 373.49 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-methylphenyl)ethyl-(oxolan-2-ylmethyl)carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120673914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).