2-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropoxy]-N-(4-methylphenyl)benzamide

C34H37N3O3 — CID 72705144

IUPAC2-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropoxy]-N-(4-methylphenyl)benzamide
SMILESCc1ccc(NC(=O)c2ccccc2OCC(O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C34H37N3O3/c1-26-16-18-29(19-17-26)35-34(39)31-14-8-9-15-32(31)40-25-30(38)24-36-20-22-37(23-21-36)33(27-10-4-2-5-11-27)28-12-6-3-7-13-28/h2-19,30,33,38H,20-25H2,1H3,(H,35,39)
InChIKeyZPTINVLTBADDMU-UHFFFAOYSA-N
MW535.69 g/mol
LogP5.39
Rot. Bonds10

About 2-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropoxy]-N-(4-methylphenyl)benzamide

2-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropoxy]-N-(4-methylphenyl)benzamide (PubChem CID 72705144) has the molecular formula C34H37N3O3 and a molecular weight of 535.69 g/mol. Its IUPAC name is 2-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropoxy]-N-(4-methylphenyl)benzamide.

Molecular Properties

Compound Name2-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropoxy]-N-(4-methylphenyl)benzamide
PubChem CID72705144
Molecular FormulaC34H37N3O3
Molecular Weight535.69 g/mol
Exact Mass535.28
IUPAC Name2-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropoxy]-N-(4-methylphenyl)benzamide
SMILESCc1ccc(NC(=O)c2ccccc2OCC(O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C34H37N3O3/c1-26-16-18-29(19-17-26)35-34(39)31-14-8-9-15-32(31)40-25-30(38)24-36-20-22-37(23-21-36)33(27-10-4-2-5-11-27)28-12-6-3-7-13-28/h2-19,30,33,38H,20-25H2,1H3,(H,35,39)
InChIKeyZPTINVLTBADDMU-UHFFFAOYSA-N
XLogP5.39
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.69
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropoxy]-5-bromo-N-(4-fluorophenyl)benzamide
CID 72705340
(2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(2,5-dimethylphenoxy)propan-2-ol
CID 7689535
(2R)-1-(4-benzhydrylpiperazin-1-yl)-3-(2-methoxyphenoxy)propan-2-ol
CID 30637665
1-[2-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one;hydrochloride
CID 56647655
(2R)-1-(4-benzhydrylpiperazin-1-yl)-3-(2-propan-2-ylphenoxy)propan-2-ol
CID 93020853
(2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol
CID 51624788
butyl N-[4-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]carbamate
CID 10392895
1-(4-benzhydrylpiperazin-1-yl)-3-(2-butan-2-ylphenoxy)propan-2-ol;dihydrochloride
CID 171155114
1-[2-[3-(4-benzylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]ethanone;dihydrochloride
CID 2966841
1-[2-(2-hydroxy-3-piperidin-1-ylpropoxy)phenyl]ethanone
CID 2968485
N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-2-(2-ethoxyethoxy)benzamide
CID 17122780
(2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(4-propan-2-ylphenoxy)propan-2-ol
CID 34065755

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropoxy]-N-(4-methylphenyl)benzamide?
The IUPAC name of 2-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropoxy]-N-(4-methylphenyl)benzamide (CID 72705144) is 2-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropoxy]-N-(4-methylphenyl)benzamide.
What is the SMILES notation for 2-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropoxy]-N-(4-methylphenyl)benzamide?
The canonical SMILES for 2-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropoxy]-N-(4-methylphenyl)benzamide is Cc1ccc(NC(=O)c2ccccc2OCC(O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1.
What is the InChIKey of 2-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropoxy]-N-(4-methylphenyl)benzamide?
The InChIKey is ZPTINVLTBADDMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N3O3/c1-26-16-18-29(19-17-26)35-34(39)31-14-8-9-15-32(31)40-25-30(38)24-36-20-22-37(23-21-36)33(27-10-4-2-5-11-27)28-12-6-3-7-13-28/h2-19,30,33,38H,20-25H2,1H3,(H,35,39).
What are the key properties of 2-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropoxy]-N-(4-methylphenyl)benzamide?
2-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropoxy]-N-(4-methylphenyl)benzamide has a molecular weight of 535.69 g/mol, XLogP of 5.39, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropoxy]-N-(4-methylphenyl)benzamide is sourced from PubChem (CID 72705144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).