4-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzoic acid

C25H27NO2 — CID 42623262

IUPAC4-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzoic acid
SMILESC[C@@H](NC1CCCC(c2ccc(C(=O)O)cc2)C1)c1cccc2ccccc12
InChIInChI=1S/C25H27NO2/c1-17(23-11-5-7-19-6-2-3-10-24(19)23)26-22-9-4-8-21(16-22)18-12-14-20(15-13-18)25(27)28/h2-3,5-7,10-15,17,21-22,26H,4,8-9,16H2,1H3,(H,27,28)/t17-,21?,22?/m1/s1
InChIKeyXHECHHFQBPQRSS-PPNDLDFTSA-N
MW373.50 g/mol
LogP5.91
Rot. Bonds5

About 4-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzoic acid

4-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzoic acid (PubChem CID 42623262) has the molecular formula C25H27NO2 and a molecular weight of 373.50 g/mol. Its IUPAC name is 4-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzoic acid
PubChem CID42623262
Molecular FormulaC25H27NO2
Molecular Weight373.50 g/mol
Exact Mass373.20
IUPAC Name4-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzoic acid
SMILESC[C@@H](NC1CCCC(c2ccc(C(=O)O)cc2)C1)c1cccc2ccccc12
InChIInChI=1S/C25H27NO2/c1-17(23-11-5-7-19-6-2-3-10-24(19)23)26-22-9-4-8-21(16-22)18-12-14-20(15-13-18)25(27)28/h2-3,5-7,10-15,17,21-22,26H,4,8-9,16H2,1H3,(H,27,28)/t17-,21?,22?/m1/s1
InChIKeyXHECHHFQBPQRSS-PPNDLDFTSA-N
XLogP5.91
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.50
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzoic acid?
The IUPAC name of 4-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzoic acid (CID 42623262) is 4-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzoic acid.
What is the SMILES notation for 4-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzoic acid?
The canonical SMILES for 4-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzoic acid is C[C@@H](NC1CCCC(c2ccc(C(=O)O)cc2)C1)c1cccc2ccccc12.
What is the InChIKey of 4-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzoic acid?
The InChIKey is XHECHHFQBPQRSS-PPNDLDFTSA-N. The full InChI is InChI=1S/C25H27NO2/c1-17(23-11-5-7-19-6-2-3-10-24(19)23)26-22-9-4-8-21(16-22)18-12-14-20(15-13-18)25(27)28/h2-3,5-7,10-15,17,21-22,26H,4,8-9,16H2,1H3,(H,27,28)/t17-,21?,22?/m1/s1.
What are the key properties of 4-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzoic acid?
4-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzoic acid has a molecular weight of 373.50 g/mol, XLogP of 5.91, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzoic acid is sourced from PubChem (CID 42623262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).