2-[2-[4-[3-(dimethylamino)propoxy]phenyl]ethylcarbamoyl]cyclohexane-1-carboxylic acid

C21H32N2O4 — CID 20992239

IUPAC2-[2-[4-[3-(dimethylamino)propoxy]phenyl]ethylcarbamoyl]cyclohexane-1-carboxylic acid
SMILESCN(C)CCCOc1ccc(CCNC(=O)C2CCCCC2C(=O)O)cc1
InChIInChI=1S/C21H32N2O4/c1-23(2)14-5-15-27-17-10-8-16(9-11-17)12-13-22-20(24)18-6-3-4-7-19(18)21(25)26/h8-11,18-19H,3-7,12-15H2,1-2H3,(H,22,24)(H,25,26)
InChIKeyWBTYQCMTIJQWKL-UHFFFAOYSA-N
MW376.50 g/mol
LogP2.57
Rot. Bonds10

About 2-[2-[4-[3-(dimethylamino)propoxy]phenyl]ethylcarbamoyl]cyclohexane-1-carboxylic acid

2-[2-[4-[3-(dimethylamino)propoxy]phenyl]ethylcarbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 20992239) has the molecular formula C21H32N2O4 and a molecular weight of 376.50 g/mol. Its IUPAC name is 2-[2-[4-[3-(dimethylamino)propoxy]phenyl]ethylcarbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[2-[4-[3-(dimethylamino)propoxy]phenyl]ethylcarbamoyl]cyclohexane-1-carboxylic acid
PubChem CID20992239
Molecular FormulaC21H32N2O4
Molecular Weight376.50 g/mol
Exact Mass376.24
IUPAC Name2-[2-[4-[3-(dimethylamino)propoxy]phenyl]ethylcarbamoyl]cyclohexane-1-carboxylic acid
SMILESCN(C)CCCOc1ccc(CCNC(=O)C2CCCCC2C(=O)O)cc1
InChIInChI=1S/C21H32N2O4/c1-23(2)14-5-15-27-17-10-8-16(9-11-17)12-13-22-20(24)18-6-3-4-7-19(18)21(25)26/h8-11,18-19H,3-7,12-15H2,1-2H3,(H,22,24)(H,25,26)
InChIKeyWBTYQCMTIJQWKL-UHFFFAOYSA-N
XLogP2.57
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-propoxyphenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 22687528
2-[2-[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 20989256
2-[2-[4-(4-methylphenoxy)phenyl]ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 22684450
N-[2-(4-butoxyphenyl)ethyl]-2-hydroxycyclopentane-1-carboxamide
CID 110015298
trans-(1R,2R)-2-(2-phenylethylcarbamoyl)cyclohexane-1-carboxylic acid
CID 795950
cis-(1S,2R)-2-[2-(4-chlorophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 1265526
2-[2-[4-(3-methoxyphenoxy)phenyl]ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 20984831
2-[2-[4-(3-methylphenoxy)phenyl]ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 20992942
cis-(1S,2R)-2-(2-pyridin-4-ylethylcarbamoyl)cyclohexane-1-carboxylic acid
CID 713934
cis-(1R,2S)-2-(4-phenylbutylcarbamoyl)cyclohexane-1-carboxylic acid
CID 7034638
2-[2-[3-[(4-fluorophenyl)methoxy]phenyl]ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 20990188
(2S,5R)-5-(aminomethyl)-N-[2-[4-[2-(dimethylamino)ethoxy]phenyl]ethyl]oxolane-2-carboxamide
CID 120799954

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[3-(dimethylamino)propoxy]phenyl]ethylcarbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-[2-[4-[3-(dimethylamino)propoxy]phenyl]ethylcarbamoyl]cyclohexane-1-carboxylic acid (CID 20992239) is 2-[2-[4-[3-(dimethylamino)propoxy]phenyl]ethylcarbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[2-[4-[3-(dimethylamino)propoxy]phenyl]ethylcarbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[2-[4-[3-(dimethylamino)propoxy]phenyl]ethylcarbamoyl]cyclohexane-1-carboxylic acid is CN(C)CCCOc1ccc(CCNC(=O)C2CCCCC2C(=O)O)cc1.
What is the InChIKey of 2-[2-[4-[3-(dimethylamino)propoxy]phenyl]ethylcarbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is WBTYQCMTIJQWKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O4/c1-23(2)14-5-15-27-17-10-8-16(9-11-17)12-13-22-20(24)18-6-3-4-7-19(18)21(25)26/h8-11,18-19H,3-7,12-15H2,1-2H3,(H,22,24)(H,25,26).
What are the key properties of 2-[2-[4-[3-(dimethylamino)propoxy]phenyl]ethylcarbamoyl]cyclohexane-1-carboxylic acid?
2-[2-[4-[3-(dimethylamino)propoxy]phenyl]ethylcarbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 376.50 g/mol, XLogP of 2.57, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[3-(dimethylamino)propoxy]phenyl]ethylcarbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 20992239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).