2-[4-[4-(4-benzhydryloxypiperidin-1-yl)butanoyl]phenyl]-2-methylpropanoic acid;methanesulfonic acid

C33H41NO7S — CID 170346295

IUPAC2-[4-[4-(4-benzhydryloxypiperidin-1-yl)butanoyl]phenyl]-2-methylpropanoic acid;methanesulfonic acid
SMILESCC(C)(C(=O)O)c1ccc(C(=O)CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1.CS(=O)(=O)O
InChIInChI=1S/C32H37NO4.CH4O3S/c1-32(2,31(35)36)27-17-15-24(16-18-27)29(34)14-9-21-33-22-19-28(20-23-33)37-30(25-10-5-3-6-11-25)26-12-7-4-8-13-26;1-5(2,3)4/h3-8,10-13,15-18,28,30H,9,14,19-23H2,1-2H3,(H,35,36);1H3,(H,2,3,4)
InChIKeyHDXNBUWZCJIXDW-UHFFFAOYSA-N
MW595.76 g/mol
LogP5.79
Rot. Bonds11

About 2-[4-[4-(4-benzhydryloxypiperidin-1-yl)butanoyl]phenyl]-2-methylpropanoic acid;methanesulfonic acid

2-[4-[4-(4-benzhydryloxypiperidin-1-yl)butanoyl]phenyl]-2-methylpropanoic acid;methanesulfonic acid (PubChem CID 170346295) has the molecular formula C33H41NO7S and a molecular weight of 595.76 g/mol. Its IUPAC name is 2-[4-[4-(4-benzhydryloxypiperidin-1-yl)butanoyl]phenyl]-2-methylpropanoic acid;methanesulfonic acid.

Molecular Properties

Compound Name2-[4-[4-(4-benzhydryloxypiperidin-1-yl)butanoyl]phenyl]-2-methylpropanoic acid;methanesulfonic acid
PubChem CID170346295
Molecular FormulaC33H41NO7S
Molecular Weight595.76 g/mol
Exact Mass595.26
IUPAC Name2-[4-[4-(4-benzhydryloxypiperidin-1-yl)butanoyl]phenyl]-2-methylpropanoic acid;methanesulfonic acid
SMILESCC(C)(C(=O)O)c1ccc(C(=O)CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1.CS(=O)(=O)O
InChIInChI=1S/C32H37NO4.CH4O3S/c1-32(2,31(35)36)27-17-15-24(16-18-27)29(34)14-9-21-33-22-19-28(20-23-33)37-30(25-10-5-3-6-11-25)26-12-7-4-8-13-26;1-5(2,3)4/h3-8,10-13,15-18,28,30H,9,14,19-23H2,1-2H3,(H,35,36);1H3,(H,2,3,4)
InChIKeyHDXNBUWZCJIXDW-UHFFFAOYSA-N
XLogP5.79
TPSA121.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.76
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

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-[4-[4-(4-benzhydrylpiperidin-1-yl)butanoyl]phenyl]-2-methylpropanoic acid
CID 20572775
2-(diethylamino)ethyl 2-[4-[4-(4-benzhydryloxypiperidin-1-yl)butanoyl]phenyl]-2-methylpropanoate
CID 164899034
2-[4-[4-[4-[(S)-(4-hydroxyphenyl)-phenylmethyl]piperidin-1-yl]butanoyl]phenyl]-2-methylpropanoic acid
CID 97303963
but-2-enedioic acid;1-(4-tert-butylphenyl)-4-[4-[phenyl(thiophen-2-yl)methoxy]piperidin-1-yl]butan-1-one
CID 70440131
2-[4-[4-[4-(2-benzhydryl-3-hydroxyphenyl)piperidin-1-yl]butanoyl]phenyl]-2-methylpropanoic acid
CID 150630475
but-2-enedioic acid;6-[4-[(4-tert-butylphenyl)-phenylmethoxy]piperidin-1-yl]hexanoic acid
CID 67903218
(1Z)-1-[4-(4-benzhydryloxypiperidin-1-yl)-1-(4-tert-butylphenyl)butylidene]guanidine
CID 166057240
4-[4-[(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]-1-phenylbutan-1-one
CID 15055881
methyl 6-[4-[phenyl-(4-propan-2-ylphenyl)methoxy]piperidin-1-yl]hexanoate
CID 139601779
2-[6-[3-(4-benzhydryloxypiperidin-1-yl)propylamino]-7-methylimidazo[1,2-b]pyridazin-2-yl]-2-methylpropanoic acid
CID 22989282

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-benzhydryloxypiperidin-1-yl)butanoyl]phenyl]-2-methylpropanoic acid;methanesulfonic acid?
The IUPAC name of 2-[4-[4-(4-benzhydryloxypiperidin-1-yl)butanoyl]phenyl]-2-methylpropanoic acid;methanesulfonic acid (CID 170346295) is 2-[4-[4-(4-benzhydryloxypiperidin-1-yl)butanoyl]phenyl]-2-methylpropanoic acid;methanesulfonic acid.
What is the SMILES notation for 2-[4-[4-(4-benzhydryloxypiperidin-1-yl)butanoyl]phenyl]-2-methylpropanoic acid;methanesulfonic acid?
The canonical SMILES for 2-[4-[4-(4-benzhydryloxypiperidin-1-yl)butanoyl]phenyl]-2-methylpropanoic acid;methanesulfonic acid is CC(C)(C(=O)O)c1ccc(C(=O)CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1.CS(=O)(=O)O.
What is the InChIKey of 2-[4-[4-(4-benzhydryloxypiperidin-1-yl)butanoyl]phenyl]-2-methylpropanoic acid;methanesulfonic acid?
The InChIKey is HDXNBUWZCJIXDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37NO4.CH4O3S/c1-32(2,31(35)36)27-17-15-24(16-18-27)29(34)14-9-21-33-22-19-28(20-23-33)37-30(25-10-5-3-6-11-25)26-12-7-4-8-13-26;1-5(2,3)4/h3-8,10-13,15-18,28,30H,9,14,19-23H2,1-2H3,(H,35,36);1H3,(H,2,3,4).
What are the key properties of 2-[4-[4-(4-benzhydryloxypiperidin-1-yl)butanoyl]phenyl]-2-methylpropanoic acid;methanesulfonic acid?
2-[4-[4-(4-benzhydryloxypiperidin-1-yl)butanoyl]phenyl]-2-methylpropanoic acid;methanesulfonic acid has a molecular weight of 595.76 g/mol, XLogP of 5.79, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4-benzhydryloxypiperidin-1-yl)butanoyl]phenyl]-2-methylpropanoic acid;methanesulfonic acid is sourced from PubChem (CID 170346295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).