3-benzhydryl-1-[[2-methoxy-5-(tetrazol-1-yl)phenyl]methyl]piperazine;dihydrochloride

C26H30Cl2N6O — CID 22674772

IUPAC3-benzhydryl-1-[[2-methoxy-5-(tetrazol-1-yl)phenyl]methyl]piperazine;dihydrochloride
SMILESCOc1ccc(-n2cnnn2)cc1CN1CCNC(C(c2ccccc2)c2ccccc2)C1.Cl.Cl
InChIInChI=1S/C26H28N6O.2ClH/c1-33-25-13-12-23(32-19-28-29-30-32)16-22(25)17-31-15-14-27-24(18-31)26(20-8-4-2-5-9-20)21-10-6-3-7-11-21;;/h2-13,16,19,24,26-27H,14-15,17-18H2,1H3;2*1H
InChIKeyXDDOXHDLWQRZNT-UHFFFAOYSA-N
MW513.47 g/mol
LogP4.12
Rot. Bonds7

About 3-benzhydryl-1-[[2-methoxy-5-(tetrazol-1-yl)phenyl]methyl]piperazine;dihydrochloride

3-benzhydryl-1-[[2-methoxy-5-(tetrazol-1-yl)phenyl]methyl]piperazine;dihydrochloride (PubChem CID 22674772) has the molecular formula C26H30Cl2N6O and a molecular weight of 513.47 g/mol. Its IUPAC name is 3-benzhydryl-1-[[2-methoxy-5-(tetrazol-1-yl)phenyl]methyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name3-benzhydryl-1-[[2-methoxy-5-(tetrazol-1-yl)phenyl]methyl]piperazine;dihydrochloride
PubChem CID22674772
Molecular FormulaC26H30Cl2N6O
Molecular Weight513.47 g/mol
Exact Mass512.19
IUPAC Name3-benzhydryl-1-[[2-methoxy-5-(tetrazol-1-yl)phenyl]methyl]piperazine;dihydrochloride
SMILESCOc1ccc(-n2cnnn2)cc1CN1CCNC(C(c2ccccc2)c2ccccc2)C1.Cl.Cl
InChIInChI=1S/C26H28N6O.2ClH/c1-33-25-13-12-23(32-19-28-29-30-32)16-22(25)17-31-15-14-27-24(18-31)26(20-8-4-2-5-9-20)21-10-6-3-7-11-21;;/h2-13,16,19,24,26-27H,14-15,17-18H2,1H3;2*1H
InChIKeyXDDOXHDLWQRZNT-UHFFFAOYSA-N
XLogP4.12
TPSA68.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.47
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-benzhydryl-1-[[2-methoxy-5-(tetrazol-1-yl)phenyl]methyl]piperazine;dihydrochloride?
The IUPAC name of 3-benzhydryl-1-[[2-methoxy-5-(tetrazol-1-yl)phenyl]methyl]piperazine;dihydrochloride (CID 22674772) is 3-benzhydryl-1-[[2-methoxy-5-(tetrazol-1-yl)phenyl]methyl]piperazine;dihydrochloride.
What is the SMILES notation for 3-benzhydryl-1-[[2-methoxy-5-(tetrazol-1-yl)phenyl]methyl]piperazine;dihydrochloride?
The canonical SMILES for 3-benzhydryl-1-[[2-methoxy-5-(tetrazol-1-yl)phenyl]methyl]piperazine;dihydrochloride is COc1ccc(-n2cnnn2)cc1CN1CCNC(C(c2ccccc2)c2ccccc2)C1.Cl.Cl.
What is the InChIKey of 3-benzhydryl-1-[[2-methoxy-5-(tetrazol-1-yl)phenyl]methyl]piperazine;dihydrochloride?
The InChIKey is XDDOXHDLWQRZNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O.2ClH/c1-33-25-13-12-23(32-19-28-29-30-32)16-22(25)17-31-15-14-27-24(18-31)26(20-8-4-2-5-9-20)21-10-6-3-7-11-21;;/h2-13,16,19,24,26-27H,14-15,17-18H2,1H3;2*1H.
What are the key properties of 3-benzhydryl-1-[[2-methoxy-5-(tetrazol-1-yl)phenyl]methyl]piperazine;dihydrochloride?
3-benzhydryl-1-[[2-methoxy-5-(tetrazol-1-yl)phenyl]methyl]piperazine;dihydrochloride has a molecular weight of 513.47 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzhydryl-1-[[2-methoxy-5-(tetrazol-1-yl)phenyl]methyl]piperazine;dihydrochloride is sourced from PubChem (CID 22674772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).