4-[(4-propan-2-ylpiperidin-1-yl)methyl]benzoic acid

C16H23NO2 — CID 103498140

IUPAC4-[(4-propan-2-ylpiperidin-1-yl)methyl]benzoic acid
SMILESCC(C)C1CCN(Cc2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C16H23NO2/c1-12(2)14-7-9-17(10-8-14)11-13-3-5-15(6-4-13)16(18)19/h3-6,12,14H,7-11H2,1-2H3,(H,18,19)
InChIKeyNRGWDUFADYAKEC-UHFFFAOYSA-N
MW261.37 g/mol
LogP3.25
Rot. Bonds4

About 4-[(4-propan-2-ylpiperidin-1-yl)methyl]benzoic acid

4-[(4-propan-2-ylpiperidin-1-yl)methyl]benzoic acid (PubChem CID 103498140) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is 4-[(4-propan-2-ylpiperidin-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(4-propan-2-ylpiperidin-1-yl)methyl]benzoic acid
PubChem CID103498140
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name4-[(4-propan-2-ylpiperidin-1-yl)methyl]benzoic acid
SMILESCC(C)C1CCN(Cc2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C16H23NO2/c1-12(2)14-7-9-17(10-8-14)11-13-3-5-15(6-4-13)16(18)19/h3-6,12,14H,7-11H2,1-2H3,(H,18,19)
InChIKeyNRGWDUFADYAKEC-UHFFFAOYSA-N
XLogP3.25
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]benzoic acid
CID 106836390
4-[(4-propan-2-ylpiperidin-1-yl)methyl]benzenecarboximidamide
CID 103496375
4-[[(3R)-3-propan-2-ylpiperazin-1-yl]methyl]benzoic acid
CID 45073220
4-[[4-[(4-methylpiperidin-1-yl)methyl]benzoyl]amino]benzoic acid
CID 46772046
4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]benzoic acid
CID 90269710
4-[(4-phenylpiperidin-1-yl)methyl]benzoic acid;hydrochloride
CID 146018012
ethane;4-[(4-methylpiperazin-1-yl)methyl]benzoic acid
CID 143662062
4-[(4-butylpiperazin-1-yl)methyl]benzoic acid
CID 20795311
4-[[3-(1-aminoethyl)pyrrolidin-1-yl]methyl]benzamide
CID 112630317
4-[(4-tert-butylpiperazin-1-yl)methyl]benzoic acid
CID 61432695
4-(1-benzylpiperidin-4-yl)benzoic acid
CID 125492559
1-[4-[(4-ethylpiperidin-1-yl)methyl]phenyl]ethanone
CID 159274096

Frequently Asked Questions

What is the IUPAC name of 4-[(4-propan-2-ylpiperidin-1-yl)methyl]benzoic acid?
The IUPAC name of 4-[(4-propan-2-ylpiperidin-1-yl)methyl]benzoic acid (CID 103498140) is 4-[(4-propan-2-ylpiperidin-1-yl)methyl]benzoic acid.
What is the SMILES notation for 4-[(4-propan-2-ylpiperidin-1-yl)methyl]benzoic acid?
The canonical SMILES for 4-[(4-propan-2-ylpiperidin-1-yl)methyl]benzoic acid is CC(C)C1CCN(Cc2ccc(C(=O)O)cc2)CC1.
What is the InChIKey of 4-[(4-propan-2-ylpiperidin-1-yl)methyl]benzoic acid?
The InChIKey is NRGWDUFADYAKEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-12(2)14-7-9-17(10-8-14)11-13-3-5-15(6-4-13)16(18)19/h3-6,12,14H,7-11H2,1-2H3,(H,18,19).
What are the key properties of 4-[(4-propan-2-ylpiperidin-1-yl)methyl]benzoic acid?
4-[(4-propan-2-ylpiperidin-1-yl)methyl]benzoic acid has a molecular weight of 261.37 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-propan-2-ylpiperidin-1-yl)methyl]benzoic acid is sourced from PubChem (CID 103498140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).