2-[4-[4-(4-benzhydrylpiperidin-1-yl)butanoyl]phenyl]-2-methylpropanoic acid

C32H37NO3 — CID 20572775

IUPAC2-[4-[4-(4-benzhydrylpiperidin-1-yl)butanoyl]phenyl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)c1ccc(C(=O)CCCN2CCC(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C32H37NO3/c1-32(2,31(35)36)28-17-15-24(16-18-28)29(34)14-9-21-33-22-19-27(20-23-33)30(25-10-5-3-6-11-25)26-12-7-4-8-13-26/h3-8,10-13,15-18,27,30H,9,14,19-23H2,1-2H3,(H,35,36)
InChIKeyGOHQPAXLVPVVLF-UHFFFAOYSA-N
MW483.65 g/mol
LogP6.56
Rot. Bonds10

About 2-[4-[4-(4-benzhydrylpiperidin-1-yl)butanoyl]phenyl]-2-methylpropanoic acid

2-[4-[4-(4-benzhydrylpiperidin-1-yl)butanoyl]phenyl]-2-methylpropanoic acid (PubChem CID 20572775) has the molecular formula C32H37NO3 and a molecular weight of 483.65 g/mol. Its IUPAC name is 2-[4-[4-(4-benzhydrylpiperidin-1-yl)butanoyl]phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[4-(4-benzhydrylpiperidin-1-yl)butanoyl]phenyl]-2-methylpropanoic acid
PubChem CID20572775
Molecular FormulaC32H37NO3
Molecular Weight483.65 g/mol
Exact Mass483.28
IUPAC Name2-[4-[4-(4-benzhydrylpiperidin-1-yl)butanoyl]phenyl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)c1ccc(C(=O)CCCN2CCC(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C32H37NO3/c1-32(2,31(35)36)28-17-15-24(16-18-28)29(34)14-9-21-33-22-19-27(20-23-33)30(25-10-5-3-6-11-25)26-12-7-4-8-13-26/h3-8,10-13,15-18,27,30H,9,14,19-23H2,1-2H3,(H,35,36)
InChIKeyGOHQPAXLVPVVLF-UHFFFAOYSA-N
XLogP6.56
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.65
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[4-[4-[(S)-(4-hydroxyphenyl)-phenylmethyl]piperidin-1-yl]butanoyl]phenyl]-2-methylpropanoic acid
CID 97303963
2-[4-[4-(4-benzhydryloxypiperidin-1-yl)butanoyl]phenyl]-2-methylpropanoic acid;methanesulfonic acid
CID 170346295
2-[4-[4-[4-(2-benzhydryl-3-hydroxyphenyl)piperidin-1-yl]butanoyl]phenyl]-2-methylpropanoic acid
CID 150630475
4-[4-[(4-hydroxyphenyl)-phenylmethyl]piperidin-1-yl]butanoyl 2-methyl-2-phenylpropanoate
CID 139808124
4-(4-benzhydryloxypiperidin-1-yl)-1-(4-tert-butylphenyl)butan-1-one;phosphoric acid
CID 67421040
[2-(dimethylamino)-2-oxoethyl] 2-[4-[4-(4-benzhydryloxypiperidin-1-yl)butanoyl]phenyl]-2-methylpropanoate
CID 175303379
2-(diethylamino)ethyl 2-[4-[4-(4-benzhydryloxypiperidin-1-yl)butanoyl]phenyl]-2-methylpropanoate
CID 164899034
2-[1-(4-oxo-4-phenylbutyl)piperidin-4-yl]-2-phenylacetonitrile
CID 67761395
4-(4-benzhydrylpiperidin-1-yl)butan-1-amine
CID 21192630
4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-1-(4-propan-2-ylphenyl)butan-1-ol;4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-1-(4-propan-2-ylphenyl)butan-1-one
CID 157213890
4-(4-benzhydrylpiperidin-1-yl)-1-phenylbutan-1-ol
CID 19937449
2-[4-[1-hydroxy-4-[4-(3-hydroxy-3,3-diphenylpropyl)piperidin-1-yl]butyl]phenyl]-2-methylpropanoic acid
CID 71061836

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-benzhydrylpiperidin-1-yl)butanoyl]phenyl]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[4-(4-benzhydrylpiperidin-1-yl)butanoyl]phenyl]-2-methylpropanoic acid (CID 20572775) is 2-[4-[4-(4-benzhydrylpiperidin-1-yl)butanoyl]phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[4-(4-benzhydrylpiperidin-1-yl)butanoyl]phenyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[4-(4-benzhydrylpiperidin-1-yl)butanoyl]phenyl]-2-methylpropanoic acid is CC(C)(C(=O)O)c1ccc(C(=O)CCCN2CCC(C(c3ccccc3)c3ccccc3)CC2)cc1.
What is the InChIKey of 2-[4-[4-(4-benzhydrylpiperidin-1-yl)butanoyl]phenyl]-2-methylpropanoic acid?
The InChIKey is GOHQPAXLVPVVLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37NO3/c1-32(2,31(35)36)28-17-15-24(16-18-28)29(34)14-9-21-33-22-19-27(20-23-33)30(25-10-5-3-6-11-25)26-12-7-4-8-13-26/h3-8,10-13,15-18,27,30H,9,14,19-23H2,1-2H3,(H,35,36).
What are the key properties of 2-[4-[4-(4-benzhydrylpiperidin-1-yl)butanoyl]phenyl]-2-methylpropanoic acid?
2-[4-[4-(4-benzhydrylpiperidin-1-yl)butanoyl]phenyl]-2-methylpropanoic acid has a molecular weight of 483.65 g/mol, XLogP of 6.56, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4-benzhydrylpiperidin-1-yl)butanoyl]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 20572775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).