2-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-4-propan-2-ylbenzoic acid

C32H39NO3 — CID 68881168

IUPAC2-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-4-propan-2-ylbenzoic acid
SMILESCC(C)c1ccc(C(=O)O)c(CCCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)c1
InChIInChI=1S/C32H39NO3/c1-24(2)27-16-17-30(32(34)35)28(23-27)15-9-10-20-33-21-18-29(19-22-33)36-31(25-11-5-3-6-12-25)26-13-7-4-8-14-26/h3-8,11-14,16-17,23-24,29,31H,9-10,15,18-22H2,1-2H3,(H,34,35)
InChIKeyZODLPLYFDCTARS-UHFFFAOYSA-N
MW485.67 g/mol
LogP7.10
Rot. Bonds11

About 2-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-4-propan-2-ylbenzoic acid

2-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-4-propan-2-ylbenzoic acid (PubChem CID 68881168) has the molecular formula C32H39NO3 and a molecular weight of 485.67 g/mol. Its IUPAC name is 2-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-4-propan-2-ylbenzoic acid.

Molecular Properties

Compound Name2-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-4-propan-2-ylbenzoic acid
PubChem CID68881168
Molecular FormulaC32H39NO3
Molecular Weight485.67 g/mol
Exact Mass485.29
IUPAC Name2-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-4-propan-2-ylbenzoic acid
SMILESCC(C)c1ccc(C(=O)O)c(CCCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)c1
InChIInChI=1S/C32H39NO3/c1-24(2)27-16-17-30(32(34)35)28(23-27)15-9-10-20-33-21-18-29(19-22-33)36-31(25-11-5-3-6-12-25)26-13-7-4-8-14-26/h3-8,11-14,16-17,23-24,29,31H,9-10,15,18-22H2,1-2H3,(H,34,35)
InChIKeyZODLPLYFDCTARS-UHFFFAOYSA-N
XLogP7.10
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.67
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 6-[4-[phenyl-(4-propan-2-ylphenyl)methoxy]piperidin-1-yl]hexanoate
CID 139601779
3-(4-benzhydryloxypiperidin-1-yl)propan-1-amine;2-methylpropanoic acid
CID 158283333
5-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-1,2-dihydropyrazol-3-one
CID 139981398
7-[4-[(4-ethylphenyl)-phenylmethoxy]piperidin-1-yl]heptanoic acid
CID 139601792
6-[4-[phenyl-(4-propylphenyl)methoxy]piperidin-1-yl]hexanoic acid;hydrochloride
CID 67903314
3-(4-benzhydryloxypiperidin-1-yl)propan-1-amine
CID 10969393
ethyl 6-[4-[(4-methylphenyl)-phenylmethoxy]piperidin-1-yl]hexanoate
CID 19874399
2-[2-[4-[(4-methylphenyl)-phenylmethoxy]piperidin-1-yl]ethoxy]acetic acid
CID 19874364
ethyl 4-[4-[phenyl-(4-propylphenyl)methoxy]piperidin-1-yl]butanoate
CID 139601780
but-2-enedioic acid;6-[4-[(4-tert-butylphenyl)-phenylmethoxy]piperidin-1-yl]hexanoic acid
CID 67903218
but-2-enedioic acid;7-[4-[(4-methoxyphenyl)-phenylmethoxy]piperidin-1-yl]heptanoic acid
CID 67903102
2-[4-[(4-methoxyphenyl)-phenylmethoxy]piperidin-1-yl]ethyl acetate
CID 70366445

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-4-propan-2-ylbenzoic acid?
The IUPAC name of 2-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-4-propan-2-ylbenzoic acid (CID 68881168) is 2-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-4-propan-2-ylbenzoic acid.
What is the SMILES notation for 2-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-4-propan-2-ylbenzoic acid?
The canonical SMILES for 2-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-4-propan-2-ylbenzoic acid is CC(C)c1ccc(C(=O)O)c(CCCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)c1.
What is the InChIKey of 2-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-4-propan-2-ylbenzoic acid?
The InChIKey is ZODLPLYFDCTARS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39NO3/c1-24(2)27-16-17-30(32(34)35)28(23-27)15-9-10-20-33-21-18-29(19-22-33)36-31(25-11-5-3-6-12-25)26-13-7-4-8-14-26/h3-8,11-14,16-17,23-24,29,31H,9-10,15,18-22H2,1-2H3,(H,34,35).
What are the key properties of 2-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-4-propan-2-ylbenzoic acid?
2-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-4-propan-2-ylbenzoic acid has a molecular weight of 485.67 g/mol, XLogP of 7.10, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-4-propan-2-ylbenzoic acid is sourced from PubChem (CID 68881168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).