1-benzhydryl-4-[4-(pyridin-2-ylmethoxy)butyl]piperazine

C27H33N3O — CID 139685668

IUPAC1-benzhydryl-4-[4-(pyridin-2-ylmethoxy)butyl]piperazine
SMILESc1ccc(C(c2ccccc2)N2CCN(CCCCOCc3ccccn3)CC2)cc1
InChIInChI=1S/C27H33N3O/c1-3-11-24(12-4-1)27(25-13-5-2-6-14-25)30-20-18-29(19-21-30)17-9-10-22-31-23-26-15-7-8-16-28-26/h1-8,11-16,27H,9-10,17-23H2
InChIKeyUSKJCBYZBZCTGD-UHFFFAOYSA-N
MW415.58 g/mol
LogP4.79
Rot. Bonds10

About 1-benzhydryl-4-[4-(pyridin-2-ylmethoxy)butyl]piperazine

1-benzhydryl-4-[4-(pyridin-2-ylmethoxy)butyl]piperazine (PubChem CID 139685668) has the molecular formula C27H33N3O and a molecular weight of 415.58 g/mol. Its IUPAC name is 1-benzhydryl-4-[4-(pyridin-2-ylmethoxy)butyl]piperazine.

Molecular Properties

Compound Name1-benzhydryl-4-[4-(pyridin-2-ylmethoxy)butyl]piperazine
PubChem CID139685668
Molecular FormulaC27H33N3O
Molecular Weight415.58 g/mol
Exact Mass415.26
IUPAC Name1-benzhydryl-4-[4-(pyridin-2-ylmethoxy)butyl]piperazine
SMILESc1ccc(C(c2ccccc2)N2CCN(CCCCOCc3ccccn3)CC2)cc1
InChIInChI=1S/C27H33N3O/c1-3-11-24(12-4-1)27(25-13-5-2-6-14-25)30-20-18-29(19-21-30)17-9-10-22-31-23-26-15-7-8-16-28-26/h1-8,11-16,27H,9-10,17-23H2
InChIKeyUSKJCBYZBZCTGD-UHFFFAOYSA-N
XLogP4.79
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.58
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 163407284
1-benzhydryl-4-(3-chloropropyl)piperazine
CID 10936372
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CID 10032484
1-benzhydryl-4-octylpiperazine
CID 12006583
1-benzhydryl-4-butylpiperazine
CID 13416419
1-benzhydryl-4-[3-(4-bromophenoxy)propyl]piperazine
CID 70449533
5-(pyridin-2-ylmethoxy)pentanoic acid
CID 83213720
2-[4-[phenyl(pyridin-2-yl)methyl]piperazin-1-yl]ethanamine
CID 19370276
3-[4-(4-benzhydrylpiperazin-1-yl)butyl]-5-pyridin-2-yl-4,5-dihydro-1,2-oxazole;hydrochloride
CID 142646171
4-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-1,3-thiazole
CID 171913174
N-[3-(4-benzhydrylpiperazin-1-yl)propyl]hydroxylamine
CID 22397650
1-benzhydryl-4-(2-piperidin-1-ylethyl)piperazine
CID 71411855

Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-4-[4-(pyridin-2-ylmethoxy)butyl]piperazine?
The IUPAC name of 1-benzhydryl-4-[4-(pyridin-2-ylmethoxy)butyl]piperazine (CID 139685668) is 1-benzhydryl-4-[4-(pyridin-2-ylmethoxy)butyl]piperazine.
What is the SMILES notation for 1-benzhydryl-4-[4-(pyridin-2-ylmethoxy)butyl]piperazine?
The canonical SMILES for 1-benzhydryl-4-[4-(pyridin-2-ylmethoxy)butyl]piperazine is c1ccc(C(c2ccccc2)N2CCN(CCCCOCc3ccccn3)CC2)cc1.
What is the InChIKey of 1-benzhydryl-4-[4-(pyridin-2-ylmethoxy)butyl]piperazine?
The InChIKey is USKJCBYZBZCTGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O/c1-3-11-24(12-4-1)27(25-13-5-2-6-14-25)30-20-18-29(19-21-30)17-9-10-22-31-23-26-15-7-8-16-28-26/h1-8,11-16,27H,9-10,17-23H2.
What are the key properties of 1-benzhydryl-4-[4-(pyridin-2-ylmethoxy)butyl]piperazine?
1-benzhydryl-4-[4-(pyridin-2-ylmethoxy)butyl]piperazine has a molecular weight of 415.58 g/mol, XLogP of 4.79, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryl-4-[4-(pyridin-2-ylmethoxy)butyl]piperazine is sourced from PubChem (CID 139685668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).