3-[(1-phenylpiperidin-4-yl)amino]benzoic acid

C18H20N2O2 — CID 164589789

IUPAC3-[(1-phenylpiperidin-4-yl)amino]benzoic acid
SMILESO=C(O)c1cccc(NC2CCN(c3ccccc3)CC2)c1
InChIInChI=1S/C18H20N2O2/c21-18(22)14-5-4-6-16(13-14)19-15-9-11-20(12-10-15)17-7-2-1-3-8-17/h1-8,13,15,19H,9-12H2,(H,21,22)
InChIKeySHDFOXQCWJMDKM-UHFFFAOYSA-N
MW296.37 g/mol
LogP3.47
Rot. Bonds4

About 3-[(1-phenylpiperidin-4-yl)amino]benzoic acid

3-[(1-phenylpiperidin-4-yl)amino]benzoic acid (PubChem CID 164589789) has the molecular formula C18H20N2O2 and a molecular weight of 296.37 g/mol. Its IUPAC name is 3-[(1-phenylpiperidin-4-yl)amino]benzoic acid.

Molecular Properties

Compound Name3-[(1-phenylpiperidin-4-yl)amino]benzoic acid
PubChem CID164589789
Molecular FormulaC18H20N2O2
Molecular Weight296.37 g/mol
Exact Mass296.15
IUPAC Name3-[(1-phenylpiperidin-4-yl)amino]benzoic acid
SMILESO=C(O)c1cccc(NC2CCN(c3ccccc3)CC2)c1
InChIInChI=1S/C18H20N2O2/c21-18(22)14-5-4-6-16(13-14)19-15-9-11-20(12-10-15)17-7-2-1-3-8-17/h1-8,13,15,19H,9-12H2,(H,21,22)
InChIKeySHDFOXQCWJMDKM-UHFFFAOYSA-N
XLogP3.47
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(thian-4-ylamino)benzoic acid
CID 43511387
3-methyl-N-(1-phenylpiperidin-4-yl)benzamide
CID 110735842
3-(azepan-4-ylamino)benzoic acid
CID 103980877
N-cyclopropyl-3-(cyclopropylamino)benzamide
CID 103438850
N-(4-fluoro-3-methylphenyl)-1-phenylpiperidin-4-amine
CID 103892780
N-(3,4-dimethoxyphenyl)-1-phenylpiperidin-4-amine
CID 155758525
N-[3-[(1-methylpiperidin-4-yl)amino]phenyl]benzamide;dihydrochloride
CID 161146408
N-methyl-3-[(1-phenylpyrrolidin-3-yl)carbamoylamino]benzamide
CID 56782101
N-(4-anilinopiperidin-1-yl)benzamide
CID 175169072
3-[(3-hydroperoxy-5-methylcyclohexyl)amino]benzoic acid
CID 166705821
N-(1-phenylpiperidin-4-yl)acetamide;hydrochloride
CID 155657873
N-cyclohexyl-3-(4-phenylpiperazine-1-carbonyl)benzamide
CID 109052171

Frequently Asked Questions

What is the IUPAC name of 3-[(1-phenylpiperidin-4-yl)amino]benzoic acid?
The IUPAC name of 3-[(1-phenylpiperidin-4-yl)amino]benzoic acid (CID 164589789) is 3-[(1-phenylpiperidin-4-yl)amino]benzoic acid.
What is the SMILES notation for 3-[(1-phenylpiperidin-4-yl)amino]benzoic acid?
The canonical SMILES for 3-[(1-phenylpiperidin-4-yl)amino]benzoic acid is O=C(O)c1cccc(NC2CCN(c3ccccc3)CC2)c1.
What is the InChIKey of 3-[(1-phenylpiperidin-4-yl)amino]benzoic acid?
The InChIKey is SHDFOXQCWJMDKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2/c21-18(22)14-5-4-6-16(13-14)19-15-9-11-20(12-10-15)17-7-2-1-3-8-17/h1-8,13,15,19H,9-12H2,(H,21,22).
What are the key properties of 3-[(1-phenylpiperidin-4-yl)amino]benzoic acid?
3-[(1-phenylpiperidin-4-yl)amino]benzoic acid has a molecular weight of 296.37 g/mol, XLogP of 3.47, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-phenylpiperidin-4-yl)amino]benzoic acid is sourced from PubChem (CID 164589789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).