1-[(4-chlorophenyl)-phenylmethyl]-4-[2-(2-methylpropoxy)ethyl]piperazine;ethane

C25H37ClN2O — CID 170602345

IUPAC1-[(4-chlorophenyl)-phenylmethyl]-4-[2-(2-methylpropoxy)ethyl]piperazine;ethane
SMILESCC.CC(C)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C23H31ClN2O.C2H6/c1-19(2)18-27-17-16-25-12-14-26(15-13-25)23(20-6-4-3-5-7-20)21-8-10-22(24)11-9-21;1-2/h3-11,19,23H,12-18H2,1-2H3;1-2H3
InChIKeyHALVFYOAXVDSBT-UHFFFAOYSA-N
MW417.04 g/mol
LogP5.75
Rot. Bonds8

About 1-[(4-chlorophenyl)-phenylmethyl]-4-[2-(2-methylpropoxy)ethyl]piperazine;ethane

1-[(4-chlorophenyl)-phenylmethyl]-4-[2-(2-methylpropoxy)ethyl]piperazine;ethane (PubChem CID 170602345) has the molecular formula C25H37ClN2O and a molecular weight of 417.04 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)-phenylmethyl]-4-[2-(2-methylpropoxy)ethyl]piperazine;ethane.

Molecular Properties

Compound Name1-[(4-chlorophenyl)-phenylmethyl]-4-[2-(2-methylpropoxy)ethyl]piperazine;ethane
PubChem CID170602345
Molecular FormulaC25H37ClN2O
Molecular Weight417.04 g/mol
Exact Mass416.26
IUPAC Name1-[(4-chlorophenyl)-phenylmethyl]-4-[2-(2-methylpropoxy)ethyl]piperazine;ethane
SMILESCC.CC(C)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C23H31ClN2O.C2H6/c1-19(2)18-27-17-16-25-12-14-26(15-13-25)23(20-6-4-3-5-7-20)21-8-10-22(24)11-9-21;1-2/h3-11,19,23H,12-18H2,1-2H3;1-2H3
InChIKeyHALVFYOAXVDSBT-UHFFFAOYSA-N
XLogP5.75
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.04
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethanol
CID 19933782
1-[(R)-(4-chlorophenyl)-phenylmethyl]-4-propylpiperazine;1-[(4-chlorophenyl)-phenylmethyl]-4-propylpiperazine;ethane
CID 144798702
methyl 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetate
CID 608480
2-[2-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetamide;2-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetamide
CID 121489204
chloro 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetate
CID 176914942
2-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetamide;dihydrochloride
CID 175673427
3-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propan-1-amine
CID 174296137
1-(2-chloroethyl)-4-[(4-chlorophenyl)-phenylmethyl]piperazine
CID 19922955
2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethanethiol
CID 123286407
[4-(methylamino)-4-oxobutan-2-yl] 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetate
CID 67989743
1-[2-[4-[(4-methylphenyl)-phenylmethyl]piperazin-1-yl]ethoxy]butane-2,3-diol;hydrochloride
CID 142237381
(Z)-but-2-enedioic acid;2-[2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethoxy]ethanol
CID 21140422

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)-phenylmethyl]-4-[2-(2-methylpropoxy)ethyl]piperazine;ethane?
The IUPAC name of 1-[(4-chlorophenyl)-phenylmethyl]-4-[2-(2-methylpropoxy)ethyl]piperazine;ethane (CID 170602345) is 1-[(4-chlorophenyl)-phenylmethyl]-4-[2-(2-methylpropoxy)ethyl]piperazine;ethane.
What is the SMILES notation for 1-[(4-chlorophenyl)-phenylmethyl]-4-[2-(2-methylpropoxy)ethyl]piperazine;ethane?
The canonical SMILES for 1-[(4-chlorophenyl)-phenylmethyl]-4-[2-(2-methylpropoxy)ethyl]piperazine;ethane is CC.CC(C)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[(4-chlorophenyl)-phenylmethyl]-4-[2-(2-methylpropoxy)ethyl]piperazine;ethane?
The InChIKey is HALVFYOAXVDSBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClN2O.C2H6/c1-19(2)18-27-17-16-25-12-14-26(15-13-25)23(20-6-4-3-5-7-20)21-8-10-22(24)11-9-21;1-2/h3-11,19,23H,12-18H2,1-2H3;1-2H3.
What are the key properties of 1-[(4-chlorophenyl)-phenylmethyl]-4-[2-(2-methylpropoxy)ethyl]piperazine;ethane?
1-[(4-chlorophenyl)-phenylmethyl]-4-[2-(2-methylpropoxy)ethyl]piperazine;ethane has a molecular weight of 417.04 g/mol, XLogP of 5.75, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)-phenylmethyl]-4-[2-(2-methylpropoxy)ethyl]piperazine;ethane is sourced from PubChem (CID 170602345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).