2-ethyl-4-(4-hydroxy-1-propan-2-ylpiperidin-4-yl)benzoic acid

C17H25NO3 — CID 68967663

IUPAC2-ethyl-4-(4-hydroxy-1-propan-2-ylpiperidin-4-yl)benzoic acid
SMILESCCc1cc(C2(O)CCN(C(C)C)CC2)ccc1C(=O)O
InChIInChI=1S/C17H25NO3/c1-4-13-11-14(5-6-15(13)16(19)20)17(21)7-9-18(10-8-17)12(2)3/h5-6,11-12,21H,4,7-10H2,1-3H3,(H,19,20)
InChIKeyXRJGJQKNHUDKBO-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.64
Rot. Bonds4

About 2-ethyl-4-(4-hydroxy-1-propan-2-ylpiperidin-4-yl)benzoic acid

2-ethyl-4-(4-hydroxy-1-propan-2-ylpiperidin-4-yl)benzoic acid (PubChem CID 68967663) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 2-ethyl-4-(4-hydroxy-1-propan-2-ylpiperidin-4-yl)benzoic acid.

Molecular Properties

Compound Name2-ethyl-4-(4-hydroxy-1-propan-2-ylpiperidin-4-yl)benzoic acid
PubChem CID68967663
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name2-ethyl-4-(4-hydroxy-1-propan-2-ylpiperidin-4-yl)benzoic acid
SMILESCCc1cc(C2(O)CCN(C(C)C)CC2)ccc1C(=O)O
InChIInChI=1S/C17H25NO3/c1-4-13-11-14(5-6-15(13)16(19)20)17(21)7-9-18(10-8-17)12(2)3/h5-6,11-12,21H,4,7-10H2,1-3H3,(H,19,20)
InChIKeyXRJGJQKNHUDKBO-UHFFFAOYSA-N
XLogP2.64
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Moperone
CID 4249
1-(4-Fluorophenyl)-4-[4-hydroxy-4-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)piperidin-1-yl]butan-1-one
CID 49782398
3-(4-Methylbenzoyl)-4-(4-methylphenyl)-1-methylpiperidine-4-ol
CID 285836
8-Carboxy-2-(dipropylamino)tetralin
CID 10378687
4-[4-[4-[Hydroxy(diphenyl)methyl]-1-piperidinyl]butyl]benzoic acid
CID 10456093
5-[2-[Methyl(2-phenylethyl)amino]-2-oxoethyl]-2-phenylbenzoic acid
CID 10761890
4-(4-Hydroxy-4-phenyl-1-piperidinyl)-1-phenyl-1-butanone
CID 23424166
4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]benzoic acid
CID 90281088
Moperone Hydrochloride
CID 443870
4-Hydroxy-1-methyl-4-(4-methylphenyl)-3-piperidyl 4-methylphenyl ketone
CID 9905279
Tolperisone metabolite M3
CID 71752612
3-[(4-hydroxy-4-phenylpiperidin-1-yl)methyl]-3,4-dihydro-2H-naphthalen-1-one
CID 15691846

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-(4-hydroxy-1-propan-2-ylpiperidin-4-yl)benzoic acid?
The IUPAC name of 2-ethyl-4-(4-hydroxy-1-propan-2-ylpiperidin-4-yl)benzoic acid (CID 68967663) is 2-ethyl-4-(4-hydroxy-1-propan-2-ylpiperidin-4-yl)benzoic acid.
What is the SMILES notation for 2-ethyl-4-(4-hydroxy-1-propan-2-ylpiperidin-4-yl)benzoic acid?
The canonical SMILES for 2-ethyl-4-(4-hydroxy-1-propan-2-ylpiperidin-4-yl)benzoic acid is CCc1cc(C2(O)CCN(C(C)C)CC2)ccc1C(=O)O.
What is the InChIKey of 2-ethyl-4-(4-hydroxy-1-propan-2-ylpiperidin-4-yl)benzoic acid?
The InChIKey is XRJGJQKNHUDKBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-4-13-11-14(5-6-15(13)16(19)20)17(21)7-9-18(10-8-17)12(2)3/h5-6,11-12,21H,4,7-10H2,1-3H3,(H,19,20).
What are the key properties of 2-ethyl-4-(4-hydroxy-1-propan-2-ylpiperidin-4-yl)benzoic acid?
2-ethyl-4-(4-hydroxy-1-propan-2-ylpiperidin-4-yl)benzoic acid has a molecular weight of 291.39 g/mol, XLogP of 2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-(4-hydroxy-1-propan-2-ylpiperidin-4-yl)benzoic acid is sourced from PubChem (CID 68967663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).