2-(4-benzhydrylpiperazin-1-yl)-1-quinolin-2-yloxypropan-2-ol

C29H31N3O2 — CID 20978010

IUPAC2-(4-benzhydrylpiperazin-1-yl)-1-quinolin-2-yloxypropan-2-ol
SMILESCC(O)(COc1ccc2ccccc2n1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C29H31N3O2/c1-29(33,22-34-27-17-16-23-10-8-9-15-26(23)30-27)32-20-18-31(19-21-32)28(24-11-4-2-5-12-24)25-13-6-3-7-14-25/h2-17,28,33H,18-22H2,1H3
InChIKeyCMNTUZOCFMJLEW-UHFFFAOYSA-N
MW453.59 g/mol
LogP4.73
Rot. Bonds7

About 2-(4-benzhydrylpiperazin-1-yl)-1-quinolin-2-yloxypropan-2-ol

2-(4-benzhydrylpiperazin-1-yl)-1-quinolin-2-yloxypropan-2-ol (PubChem CID 20978010) has the molecular formula C29H31N3O2 and a molecular weight of 453.59 g/mol. Its IUPAC name is 2-(4-benzhydrylpiperazin-1-yl)-1-quinolin-2-yloxypropan-2-ol.

Molecular Properties

Compound Name2-(4-benzhydrylpiperazin-1-yl)-1-quinolin-2-yloxypropan-2-ol
PubChem CID20978010
Molecular FormulaC29H31N3O2
Molecular Weight453.59 g/mol
Exact Mass453.24
IUPAC Name2-(4-benzhydrylpiperazin-1-yl)-1-quinolin-2-yloxypropan-2-ol
SMILESCC(O)(COc1ccc2ccccc2n1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C29H31N3O2/c1-29(33,22-34-27-17-16-23-10-8-9-15-26(23)30-27)32-20-18-31(19-21-32)28(24-11-4-2-5-12-24)25-13-6-3-7-14-25/h2-17,28,33H,18-22H2,1H3
InChIKeyCMNTUZOCFMJLEW-UHFFFAOYSA-N
XLogP4.73
TPSA48.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.59
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-benzhydrylpiperazin-1-yl)methylsulfanyl]-1,3-benzothiazole
CID 4212167
1-benzhydryl-4-ethylpiperazine;ethane
CID 156743025
1-benzhydryl-4-methylpiperazine
CID 6726
1-(4-benzhydrylpiperazin-1-yl)-3,3-dimethylbutan-1-one
CID 52894453
methyl 2-phenyl-2-[4-[phenyl(pyridin-2-yl)methyl]piperazin-1-yl]propanoate
CID 67662970
1-benzhydryl-4-propan-2-ylpiperazine;2-methylpropane
CID 164924895
(2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(4-tert-butylphenoxy)propan-2-ol
CID 34065761
1-quinolin-2-yloxy-3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylmethyl)piperazin-1-yl]propan-2-ol
CID 57077143
1-(4-benzhydrylpiperazin-1-yl)ethanamine
CID 68974612
2-(4-benzhydrylpiperazin-1-yl)-N-(1-hydroxy-2-methylpropan-2-yl)-2-oxoacetamide
CID 108504797
2-(4-benzhydrylpiperazin-1-yl)-3,7-dimethylquinoline
CID 23987302
2-(3-piperazin-1-ylpropoxy)quinoline
CID 123227768

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzhydrylpiperazin-1-yl)-1-quinolin-2-yloxypropan-2-ol?
The IUPAC name of 2-(4-benzhydrylpiperazin-1-yl)-1-quinolin-2-yloxypropan-2-ol (CID 20978010) is 2-(4-benzhydrylpiperazin-1-yl)-1-quinolin-2-yloxypropan-2-ol.
What is the SMILES notation for 2-(4-benzhydrylpiperazin-1-yl)-1-quinolin-2-yloxypropan-2-ol?
The canonical SMILES for 2-(4-benzhydrylpiperazin-1-yl)-1-quinolin-2-yloxypropan-2-ol is CC(O)(COc1ccc2ccccc2n1)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 2-(4-benzhydrylpiperazin-1-yl)-1-quinolin-2-yloxypropan-2-ol?
The InChIKey is CMNTUZOCFMJLEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O2/c1-29(33,22-34-27-17-16-23-10-8-9-15-26(23)30-27)32-20-18-31(19-21-32)28(24-11-4-2-5-12-24)25-13-6-3-7-14-25/h2-17,28,33H,18-22H2,1H3.
What are the key properties of 2-(4-benzhydrylpiperazin-1-yl)-1-quinolin-2-yloxypropan-2-ol?
2-(4-benzhydrylpiperazin-1-yl)-1-quinolin-2-yloxypropan-2-ol has a molecular weight of 453.59 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzhydrylpiperazin-1-yl)-1-quinolin-2-yloxypropan-2-ol is sourced from PubChem (CID 20978010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).