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

C23H27NO4 — CID 20992942

IUPAC2-[2-[4-(3-methylphenoxy)phenyl]ethylcarbamoyl]cyclohexane-1-carboxylic acid
SMILESCc1cccc(Oc2ccc(CCNC(=O)C3CCCCC3C(=O)O)cc2)c1
InChIInChI=1S/C23H27NO4/c1-16-5-4-6-19(15-16)28-18-11-9-17(10-12-18)13-14-24-22(25)20-7-2-3-8-21(20)23(26)27/h4-6,9-12,15,20-21H,2-3,7-8,13-14H2,1H3,(H,24,25)(H,26,27)
InChIKeyNXWWPQWTOTVUQN-UHFFFAOYSA-N
MW381.47 g/mol
LogP4.34
Rot. Bonds7

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

2-[2-[4-(3-methylphenoxy)phenyl]ethylcarbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 20992942) has the molecular formula C23H27NO4 and a molecular weight of 381.47 g/mol. Its IUPAC name is 2-[2-[4-(3-methylphenoxy)phenyl]ethylcarbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[2-[4-(3-methylphenoxy)phenyl]ethylcarbamoyl]cyclohexane-1-carboxylic acid
PubChem CID20992942
Molecular FormulaC23H27NO4
Molecular Weight381.47 g/mol
Exact Mass381.19
IUPAC Name2-[2-[4-(3-methylphenoxy)phenyl]ethylcarbamoyl]cyclohexane-1-carboxylic acid
SMILESCc1cccc(Oc2ccc(CCNC(=O)C3CCCCC3C(=O)O)cc2)c1
InChIInChI=1S/C23H27NO4/c1-16-5-4-6-19(15-16)28-18-11-9-17(10-12-18)13-14-24-22(25)20-7-2-3-8-21(20)23(26)27/h4-6,9-12,15,20-21H,2-3,7-8,13-14H2,1H3,(H,24,25)(H,26,27)
InChIKeyNXWWPQWTOTVUQN-UHFFFAOYSA-N
XLogP4.34
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-[4-(3-methoxyphenoxy)phenyl]ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 20984831
2-[2-[4-(4-methylphenoxy)phenyl]ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 22684450
trans-(1R,2R)-2-(2-phenylethylcarbamoyl)cyclohexane-1-carboxylic acid
CID 795950
2-[2-(4-propoxyphenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 22687528
cis-(1S,2R)-2-[2-(4-chlorophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 1265526
2-[2-[4-[3-(dimethylamino)propoxy]phenyl]ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 20992239
2-[2-[3-[(4-fluorophenyl)methoxy]phenyl]ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 20990188
cis-(1S,2R)-2-[2-(3-chlorophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 898467
cis-(1S,2R)-2-[[[2-(3-methylphenoxy)acetyl]amino]carbamoyl]cyclohexane-1-carboxylic acid
CID 832598
cis-(1S,2R)-2-(2-pyridin-4-ylethylcarbamoyl)cyclohexane-1-carboxylic acid
CID 713934
trans-(1S,2S)-2-[[4-(4-chlorophenoxy)phenyl]methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 42339176
cis-(1R,2S)-2-(4-phenylbutylcarbamoyl)cyclohexane-1-carboxylic acid
CID 7034638

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(3-methylphenoxy)phenyl]ethylcarbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-[2-[4-(3-methylphenoxy)phenyl]ethylcarbamoyl]cyclohexane-1-carboxylic acid (CID 20992942) is 2-[2-[4-(3-methylphenoxy)phenyl]ethylcarbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[2-[4-(3-methylphenoxy)phenyl]ethylcarbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[2-[4-(3-methylphenoxy)phenyl]ethylcarbamoyl]cyclohexane-1-carboxylic acid is Cc1cccc(Oc2ccc(CCNC(=O)C3CCCCC3C(=O)O)cc2)c1.
What is the InChIKey of 2-[2-[4-(3-methylphenoxy)phenyl]ethylcarbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is NXWWPQWTOTVUQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO4/c1-16-5-4-6-19(15-16)28-18-11-9-17(10-12-18)13-14-24-22(25)20-7-2-3-8-21(20)23(26)27/h4-6,9-12,15,20-21H,2-3,7-8,13-14H2,1H3,(H,24,25)(H,26,27).
What are the key properties of 2-[2-[4-(3-methylphenoxy)phenyl]ethylcarbamoyl]cyclohexane-1-carboxylic acid?
2-[2-[4-(3-methylphenoxy)phenyl]ethylcarbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 381.47 g/mol, XLogP of 4.34, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(3-methylphenoxy)phenyl]ethylcarbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 20992942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).