4-[3-(3-hydroxy-3-phenylpropyl)anilino]cyclohexane-1-carboxylic acid

C22H27NO3 — CID 122029806

IUPAC4-[3-(3-hydroxy-3-phenylpropyl)anilino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(Nc2cccc(CCC(O)c3ccccc3)c2)CC1
InChIInChI=1S/C22H27NO3/c24-21(17-6-2-1-3-7-17)14-9-16-5-4-8-20(15-16)23-19-12-10-18(11-13-19)22(25)26/h1-8,15,18-19,21,23-24H,9-14H2,(H,25,26)
InChIKeyRPSVTVHNSFNWAA-UHFFFAOYSA-N
MW353.46 g/mol
LogP4.41
Rot. Bonds7

About 4-[3-(3-hydroxy-3-phenylpropyl)anilino]cyclohexane-1-carboxylic acid

4-[3-(3-hydroxy-3-phenylpropyl)anilino]cyclohexane-1-carboxylic acid (PubChem CID 122029806) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is 4-[3-(3-hydroxy-3-phenylpropyl)anilino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-(3-hydroxy-3-phenylpropyl)anilino]cyclohexane-1-carboxylic acid
PubChem CID122029806
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Name4-[3-(3-hydroxy-3-phenylpropyl)anilino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(Nc2cccc(CCC(O)c3ccccc3)c2)CC1
InChIInChI=1S/C22H27NO3/c24-21(17-6-2-1-3-7-17)14-9-16-5-4-8-20(15-16)23-19-12-10-18(11-13-19)22(25)26/h1-8,15,18-19,21,23-24H,9-14H2,(H,25,26)
InChIKeyRPSVTVHNSFNWAA-UHFFFAOYSA-N
XLogP4.41
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-(2,2,2-trifluoroethyl)anilino]cyclohexane-1-carboxylic acid
CID 122029899
4-[3-(1-methoxyethyl)anilino]cyclohexane-1-carboxylic acid
CID 122029796
4-(3-ethylsulfanylanilino)cyclohexane-1-carboxylic acid
CID 122029853
3-[(3S)-3-hydroxy-3-phenylpropyl]benzoic acid
CID 125468319
(1R)-1,3-diphenylpropan-1-ol
CID 11845542
4-(1,3-diphenylpropylcarbamoyl)cyclohexane-1-carboxylic acid
CID 120674093
3-[3-[[1-(2-phenylethyl)piperidin-4-yl]amino]phenyl]propanoic acid
CID 122044526
4-(3,4-dichloroanilino)cyclohexane-1-carboxylic acid
CID 112753567
4-[3-(1,3-benzodioxol-5-yloxymethyl)anilino]cyclohexane-1-carboxylic acid
CID 122029527
3-(anilinomethyl)-N-cyclopropylaniline
CID 143695997
3-(3-aminophenyl)-1-phenylpropan-1-ol
CID 12932006
4-(3-cyclopentyloxyanilino)cyclohexane-1-carboxylic acid
CID 122029500

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-hydroxy-3-phenylpropyl)anilino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[3-(3-hydroxy-3-phenylpropyl)anilino]cyclohexane-1-carboxylic acid (CID 122029806) is 4-[3-(3-hydroxy-3-phenylpropyl)anilino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[3-(3-hydroxy-3-phenylpropyl)anilino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[3-(3-hydroxy-3-phenylpropyl)anilino]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(Nc2cccc(CCC(O)c3ccccc3)c2)CC1.
What is the InChIKey of 4-[3-(3-hydroxy-3-phenylpropyl)anilino]cyclohexane-1-carboxylic acid?
The InChIKey is RPSVTVHNSFNWAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO3/c24-21(17-6-2-1-3-7-17)14-9-16-5-4-8-20(15-16)23-19-12-10-18(11-13-19)22(25)26/h1-8,15,18-19,21,23-24H,9-14H2,(H,25,26).
What are the key properties of 4-[3-(3-hydroxy-3-phenylpropyl)anilino]cyclohexane-1-carboxylic acid?
4-[3-(3-hydroxy-3-phenylpropyl)anilino]cyclohexane-1-carboxylic acid has a molecular weight of 353.46 g/mol, XLogP of 4.41, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-hydroxy-3-phenylpropyl)anilino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122029806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).