(3R)-1-benzhydryl-3-methylpiperazine;[bromo(phenyl)methyl]benzene;methane;(2R)-2-methylpiperazine

C37H49BrN4 — CID 158734559

IUPAC(3R)-1-benzhydryl-3-methylpiperazine;[bromo(phenyl)methyl]benzene;methane;(2R)-2-methylpiperazine
SMILESBrC(c1ccccc1)c1ccccc1.C.C[C@@H]1CN(C(c2ccccc2)c2ccccc2)CCN1.C[C@@H]1CNCCN1
InChIInChI=1S/C18H22N2.C13H11Br.C5H12N2.CH4/c1-15-14-20(13-12-19-15)18(16-8-4-2-5-9-16)17-10-6-3-7-11-17;14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-5-4-6-2-3-7-5;/h2-11,15,18-19H,12-14H2,1H3;1-10,13H;5-7H,2-4H2,1H3;1H4/t15-;;5-;/m1.1./s1
InChIKeyILNBURPUHPUTSX-RNPZCVQCSA-N
MW629.73 g/mol
LogP7.44
Rot. Bonds5

About (3R)-1-benzhydryl-3-methylpiperazine;[bromo(phenyl)methyl]benzene;methane;(2R)-2-methylpiperazine

(3R)-1-benzhydryl-3-methylpiperazine;[bromo(phenyl)methyl]benzene;methane;(2R)-2-methylpiperazine (PubChem CID 158734559) has the molecular formula C37H49BrN4 and a molecular weight of 629.73 g/mol. Its IUPAC name is (3R)-1-benzhydryl-3-methylpiperazine;[bromo(phenyl)methyl]benzene;methane;(2R)-2-methylpiperazine.

Molecular Properties

Compound Name(3R)-1-benzhydryl-3-methylpiperazine;[bromo(phenyl)methyl]benzene;methane;(2R)-2-methylpiperazine
PubChem CID158734559
Molecular FormulaC37H49BrN4
Molecular Weight629.73 g/mol
Exact Mass628.31
IUPAC Name(3R)-1-benzhydryl-3-methylpiperazine;[bromo(phenyl)methyl]benzene;methane;(2R)-2-methylpiperazine
SMILESBrC(c1ccccc1)c1ccccc1.C.C[C@@H]1CN(C(c2ccccc2)c2ccccc2)CCN1.C[C@@H]1CNCCN1
InChIInChI=1S/C18H22N2.C13H11Br.C5H12N2.CH4/c1-15-14-20(13-12-19-15)18(16-8-4-2-5-9-16)17-10-6-3-7-11-17;14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-5-4-6-2-3-7-5;/h2-11,15,18-19H,12-14H2,1H3;1-10,13H;5-7H,2-4H2,1H3;1H4/t15-;;5-;/m1.1./s1
InChIKeyILNBURPUHPUTSX-RNPZCVQCSA-N
XLogP7.44
TPSA39.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.73
LogP ≤ 57.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-benzhydryl-3-methylpiperazine;[bromo(phenyl)methyl]benzene;methane;(2R)-2-methylpiperazine?
The IUPAC name of (3R)-1-benzhydryl-3-methylpiperazine;[bromo(phenyl)methyl]benzene;methane;(2R)-2-methylpiperazine (CID 158734559) is (3R)-1-benzhydryl-3-methylpiperazine;[bromo(phenyl)methyl]benzene;methane;(2R)-2-methylpiperazine.
What is the SMILES notation for (3R)-1-benzhydryl-3-methylpiperazine;[bromo(phenyl)methyl]benzene;methane;(2R)-2-methylpiperazine?
The canonical SMILES for (3R)-1-benzhydryl-3-methylpiperazine;[bromo(phenyl)methyl]benzene;methane;(2R)-2-methylpiperazine is BrC(c1ccccc1)c1ccccc1.C.C[C@@H]1CN(C(c2ccccc2)c2ccccc2)CCN1.C[C@@H]1CNCCN1.
What is the InChIKey of (3R)-1-benzhydryl-3-methylpiperazine;[bromo(phenyl)methyl]benzene;methane;(2R)-2-methylpiperazine?
The InChIKey is ILNBURPUHPUTSX-RNPZCVQCSA-N. The full InChI is InChI=1S/C18H22N2.C13H11Br.C5H12N2.CH4/c1-15-14-20(13-12-19-15)18(16-8-4-2-5-9-16)17-10-6-3-7-11-17;14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-5-4-6-2-3-7-5;/h2-11,15,18-19H,12-14H2,1H3;1-10,13H;5-7H,2-4H2,1H3;1H4/t15-;;5-;/m1.1./s1.
What are the key properties of (3R)-1-benzhydryl-3-methylpiperazine;[bromo(phenyl)methyl]benzene;methane;(2R)-2-methylpiperazine?
(3R)-1-benzhydryl-3-methylpiperazine;[bromo(phenyl)methyl]benzene;methane;(2R)-2-methylpiperazine has a molecular weight of 629.73 g/mol, XLogP of 7.44, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-benzhydryl-3-methylpiperazine;[bromo(phenyl)methyl]benzene;methane;(2R)-2-methylpiperazine is sourced from PubChem (CID 158734559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).