1-[2-[4-[(4-methylphenyl)-phenylmethyl]piperazin-1-yl]ethoxy]butane-2,3-diol;hydrochloride

C24H35ClN2O3 — CID 142237381

IUPAC1-[2-[4-[(4-methylphenyl)-phenylmethyl]piperazin-1-yl]ethoxy]butane-2,3-diol;hydrochloride
SMILESCc1ccc(C(c2ccccc2)N2CCN(CCOCC(O)C(C)O)CC2)cc1.Cl
InChIInChI=1S/C24H34N2O3.ClH/c1-19-8-10-22(11-9-19)24(21-6-4-3-5-7-21)26-14-12-25(13-15-26)16-17-29-18-23(28)20(2)27;/h3-11,20,23-24,27-28H,12-18H2,1-2H3;1H
InChIKeyXFTBNWYPRBYUHY-UHFFFAOYSA-N
MW435.01 g/mol
LogP2.88
Rot. Bonds9

About 1-[2-[4-[(4-methylphenyl)-phenylmethyl]piperazin-1-yl]ethoxy]butane-2,3-diol;hydrochloride

1-[2-[4-[(4-methylphenyl)-phenylmethyl]piperazin-1-yl]ethoxy]butane-2,3-diol;hydrochloride (PubChem CID 142237381) has the molecular formula C24H35ClN2O3 and a molecular weight of 435.01 g/mol. Its IUPAC name is 1-[2-[4-[(4-methylphenyl)-phenylmethyl]piperazin-1-yl]ethoxy]butane-2,3-diol;hydrochloride.

Molecular Properties

Compound Name1-[2-[4-[(4-methylphenyl)-phenylmethyl]piperazin-1-yl]ethoxy]butane-2,3-diol;hydrochloride
PubChem CID142237381
Molecular FormulaC24H35ClN2O3
Molecular Weight435.01 g/mol
Exact Mass434.23
IUPAC Name1-[2-[4-[(4-methylphenyl)-phenylmethyl]piperazin-1-yl]ethoxy]butane-2,3-diol;hydrochloride
SMILESCc1ccc(C(c2ccccc2)N2CCN(CCOCC(O)C(C)O)CC2)cc1.Cl
InChIInChI=1S/C24H34N2O3.ClH/c1-19-8-10-22(11-9-19)24(21-6-4-3-5-7-21)26-14-12-25(13-15-26)16-17-29-18-23(28)20(2)27;/h3-11,20,23-24,27-28H,12-18H2,1-2H3;1H
InChIKeyXFTBNWYPRBYUHY-UHFFFAOYSA-N
XLogP2.88
TPSA56.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.01
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-chlorophenyl)-phenylmethyl]-4-[2-(2-methylpropoxy)ethyl]piperazine;ethane
CID 170602345
2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethanol
CID 19933782
2-(4-benzhydrylpiperazin-1-yl)ethyl acetate
CID 57189910
2-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetamide;dihydrochloride
CID 175673427
methyl 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetate
CID 608480
1-benzhydryl-4-butylpiperazine
CID 13416419
1-benzhydryl-4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazine;dihydrochloride
CID 19849738
1-[(4-chlorophenyl)-phenylmethyl]-4-[(4-methylphenyl)methyl]piperazine;dihydrochloride
CID 171382098
3-(4-benzhydrylpiperazin-1-yl)-1-(3-methylphenyl)propan-1-one
CID 15645947
1-phenyl-2-(2-pyrrolidin-1-ylethoxy)ethanol;hydrochloride
CID 138397159
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
(2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol
CID 51624788

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[(4-methylphenyl)-phenylmethyl]piperazin-1-yl]ethoxy]butane-2,3-diol;hydrochloride?
The IUPAC name of 1-[2-[4-[(4-methylphenyl)-phenylmethyl]piperazin-1-yl]ethoxy]butane-2,3-diol;hydrochloride (CID 142237381) is 1-[2-[4-[(4-methylphenyl)-phenylmethyl]piperazin-1-yl]ethoxy]butane-2,3-diol;hydrochloride.
What is the SMILES notation for 1-[2-[4-[(4-methylphenyl)-phenylmethyl]piperazin-1-yl]ethoxy]butane-2,3-diol;hydrochloride?
The canonical SMILES for 1-[2-[4-[(4-methylphenyl)-phenylmethyl]piperazin-1-yl]ethoxy]butane-2,3-diol;hydrochloride is Cc1ccc(C(c2ccccc2)N2CCN(CCOCC(O)C(C)O)CC2)cc1.Cl.
What is the InChIKey of 1-[2-[4-[(4-methylphenyl)-phenylmethyl]piperazin-1-yl]ethoxy]butane-2,3-diol;hydrochloride?
The InChIKey is XFTBNWYPRBYUHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2O3.ClH/c1-19-8-10-22(11-9-19)24(21-6-4-3-5-7-21)26-14-12-25(13-15-26)16-17-29-18-23(28)20(2)27;/h3-11,20,23-24,27-28H,12-18H2,1-2H3;1H.
What are the key properties of 1-[2-[4-[(4-methylphenyl)-phenylmethyl]piperazin-1-yl]ethoxy]butane-2,3-diol;hydrochloride?
1-[2-[4-[(4-methylphenyl)-phenylmethyl]piperazin-1-yl]ethoxy]butane-2,3-diol;hydrochloride has a molecular weight of 435.01 g/mol, XLogP of 2.88, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[(4-methylphenyl)-phenylmethyl]piperazin-1-yl]ethoxy]butane-2,3-diol;hydrochloride is sourced from PubChem (CID 142237381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).