1-[(R)-(4-chlorophenyl)-phenylmethyl]piperazine;1-[(R)-(4-chlorophenyl)-phenylmethyl]piperidine;methane

C36H43Cl2N3 — CID 160506934

IUPAC1-[(R)-(4-chlorophenyl)-phenylmethyl]piperazine;1-[(R)-(4-chlorophenyl)-phenylmethyl]piperidine;methane
SMILESC.Clc1ccc([C@@H](c2ccccc2)N2CCCCC2)cc1.Clc1ccc([C@@H](c2ccccc2)N2CCNCC2)cc1
InChIInChI=1S/C18H20ClN.C17H19ClN2.CH4/c19-17-11-9-16(10-12-17)18(15-7-3-1-4-8-15)20-13-5-2-6-14-20;18-16-8-6-15(7-9-16)17(14-4-2-1-3-5-14)20-12-10-19-11-13-20;/h1,3-4,7-12,18H,2,5-6,13-14H2;1-9,17,19H,10-13H2;1H4/t18-;17-;/m11./s1
InChIKeyQSNOATVIYBINMW-WIBVGATLSA-N
MW588.67 g/mol
LogP8.89
Rot. Bonds6

About 1-[(R)-(4-chlorophenyl)-phenylmethyl]piperazine;1-[(R)-(4-chlorophenyl)-phenylmethyl]piperidine;methane

1-[(R)-(4-chlorophenyl)-phenylmethyl]piperazine;1-[(R)-(4-chlorophenyl)-phenylmethyl]piperidine;methane (PubChem CID 160506934) has the molecular formula C36H43Cl2N3 and a molecular weight of 588.67 g/mol. Its IUPAC name is 1-[(R)-(4-chlorophenyl)-phenylmethyl]piperazine;1-[(R)-(4-chlorophenyl)-phenylmethyl]piperidine;methane.

Molecular Properties

Compound Name1-[(R)-(4-chlorophenyl)-phenylmethyl]piperazine;1-[(R)-(4-chlorophenyl)-phenylmethyl]piperidine;methane
PubChem CID160506934
Molecular FormulaC36H43Cl2N3
Molecular Weight588.67 g/mol
Exact Mass587.28
IUPAC Name1-[(R)-(4-chlorophenyl)-phenylmethyl]piperazine;1-[(R)-(4-chlorophenyl)-phenylmethyl]piperidine;methane
SMILESC.Clc1ccc([C@@H](c2ccccc2)N2CCCCC2)cc1.Clc1ccc([C@@H](c2ccccc2)N2CCNCC2)cc1
InChIInChI=1S/C18H20ClN.C17H19ClN2.CH4/c19-17-11-9-16(10-12-17)18(15-7-3-1-4-8-15)20-13-5-2-6-14-20;18-16-8-6-15(7-9-16)17(14-4-2-1-3-5-14)20-12-10-19-11-13-20;/h1,3-4,7-12,18H,2,5-6,13-14H2;1-9,17,19H,10-13H2;1H4/t18-;17-;/m11./s1
InChIKeyQSNOATVIYBINMW-WIBVGATLSA-N
XLogP8.89
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.67
LogP ≤ 58.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(R)-(4-chlorophenyl)-phenylmethyl]piperazine;dihydrochloride
CID 24745687
1-[(4-benzylphenyl)-(4-chlorophenyl)methyl]piperazine
CID 4738631
1-[(3-chlorophenyl)-(4-phenylphenyl)methyl]-1,4-diazepane
CID 3829385
1-[(4-chlorophenyl)-thiophen-2-ylmethyl]-1,4-diazepane
CID 5096887
1-[(S)-(4-chlorophenyl)-phenylmethyl]-4-methyl-1,4-diazepane
CID 5393145
1-[(4-methoxyphenyl)-phenylmethyl]-1,4-diazepane
CID 3838263
1-[(R)-(4-chlorophenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride
CID 171281575
1-[(4-chlorophenyl)-(2-methoxyphenyl)methyl]piperazine
CID 3779620
1-[phenyl(pyridin-4-yl)methyl]piperazine
CID 5035634
1-[(S)-(4-chlorophenyl)-phenylmethyl]-4-propan-2-ylpiperazine
CID 118119340
1-[(S)-(4-methoxyphenyl)-phenylmethyl]piperazine
CID 7047760
1-[(4-ethylphenyl)-phenylmethyl]piperazine
CID 3530514

Frequently Asked Questions

What is the IUPAC name of 1-[(R)-(4-chlorophenyl)-phenylmethyl]piperazine;1-[(R)-(4-chlorophenyl)-phenylmethyl]piperidine;methane?
The IUPAC name of 1-[(R)-(4-chlorophenyl)-phenylmethyl]piperazine;1-[(R)-(4-chlorophenyl)-phenylmethyl]piperidine;methane (CID 160506934) is 1-[(R)-(4-chlorophenyl)-phenylmethyl]piperazine;1-[(R)-(4-chlorophenyl)-phenylmethyl]piperidine;methane.
What is the SMILES notation for 1-[(R)-(4-chlorophenyl)-phenylmethyl]piperazine;1-[(R)-(4-chlorophenyl)-phenylmethyl]piperidine;methane?
The canonical SMILES for 1-[(R)-(4-chlorophenyl)-phenylmethyl]piperazine;1-[(R)-(4-chlorophenyl)-phenylmethyl]piperidine;methane is C.Clc1ccc([C@@H](c2ccccc2)N2CCCCC2)cc1.Clc1ccc([C@@H](c2ccccc2)N2CCNCC2)cc1.
What is the InChIKey of 1-[(R)-(4-chlorophenyl)-phenylmethyl]piperazine;1-[(R)-(4-chlorophenyl)-phenylmethyl]piperidine;methane?
The InChIKey is QSNOATVIYBINMW-WIBVGATLSA-N. The full InChI is InChI=1S/C18H20ClN.C17H19ClN2.CH4/c19-17-11-9-16(10-12-17)18(15-7-3-1-4-8-15)20-13-5-2-6-14-20;18-16-8-6-15(7-9-16)17(14-4-2-1-3-5-14)20-12-10-19-11-13-20;/h1,3-4,7-12,18H,2,5-6,13-14H2;1-9,17,19H,10-13H2;1H4/t18-;17-;/m11./s1.
What are the key properties of 1-[(R)-(4-chlorophenyl)-phenylmethyl]piperazine;1-[(R)-(4-chlorophenyl)-phenylmethyl]piperidine;methane?
1-[(R)-(4-chlorophenyl)-phenylmethyl]piperazine;1-[(R)-(4-chlorophenyl)-phenylmethyl]piperidine;methane has a molecular weight of 588.67 g/mol, XLogP of 8.89, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(R)-(4-chlorophenyl)-phenylmethyl]piperazine;1-[(R)-(4-chlorophenyl)-phenylmethyl]piperidine;methane is sourced from PubChem (CID 160506934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).