3-[2-[4-(3-methylbut-2-enyl)piperazin-1-yl]-2-phenylethyl]phenol;dihydrochloride

C23H32Cl2N2O — CID 10410036

IUPAC3-[2-[4-(3-methylbut-2-enyl)piperazin-1-yl]-2-phenylethyl]phenol;dihydrochloride
SMILESCC(C)=CCN1CCN(C(Cc2cccc(O)c2)c2ccccc2)CC1.Cl.Cl
InChIInChI=1S/C23H30N2O.2ClH/c1-19(2)11-12-24-13-15-25(16-14-24)23(21-8-4-3-5-9-21)18-20-7-6-10-22(26)17-20;;/h3-11,17,23,26H,12-16,18H2,1-2H3;2*1H
InChIKeyJAAZBMNGGQYSHW-UHFFFAOYSA-N
MW423.43 g/mol
LogP5.10
Rot. Bonds6

About 3-[2-[4-(3-methylbut-2-enyl)piperazin-1-yl]-2-phenylethyl]phenol;dihydrochloride

3-[2-[4-(3-methylbut-2-enyl)piperazin-1-yl]-2-phenylethyl]phenol;dihydrochloride (PubChem CID 10410036) has the molecular formula C23H32Cl2N2O and a molecular weight of 423.43 g/mol. Its IUPAC name is 3-[2-[4-(3-methylbut-2-enyl)piperazin-1-yl]-2-phenylethyl]phenol;dihydrochloride.

Molecular Properties

Compound Name3-[2-[4-(3-methylbut-2-enyl)piperazin-1-yl]-2-phenylethyl]phenol;dihydrochloride
PubChem CID10410036
Molecular FormulaC23H32Cl2N2O
Molecular Weight423.43 g/mol
Exact Mass422.19
IUPAC Name3-[2-[4-(3-methylbut-2-enyl)piperazin-1-yl]-2-phenylethyl]phenol;dihydrochloride
SMILESCC(C)=CCN1CCN(C(Cc2cccc(O)c2)c2ccccc2)CC1.Cl.Cl
InChIInChI=1S/C23H30N2O.2ClH/c1-19(2)11-12-24-13-15-25(16-14-24)23(21-8-4-3-5-9-21)18-20-7-6-10-22(26)17-20;;/h3-11,17,23,26H,12-16,18H2,1-2H3;2*1H
InChIKeyJAAZBMNGGQYSHW-UHFFFAOYSA-N
XLogP5.10
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.43
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-phenylethyl]phenol;hydrate;dihydrochloride
CID 70600653
1-benzyl-4-[(1R)-1,2-diphenylethyl]piperazine
CID 71276997
3-[1-(4-benzylpiperazin-1-yl)-3-methylbutyl]phenol
CID 10716545
3-[[(2-phenyl-2-pyrrolidin-1-ylethyl)amino]methyl]phenol
CID 82045257
1-(1,2-diphenylethyl)-4-[(4-methoxyphenyl)methyl]piperazine;hydrochloride
CID 90668406
1-(1,2-diphenylethyl)-4-(4-fluorophenyl)piperazine;guanidine
CID 143935538
3-[2-[4-[(2-methylpyrazol-3-yl)-phenylmethyl]piperazin-1-yl]ethyl]phenol
CID 121415159
3-(3-amino-2-methyl-3-phenylpropyl)phenol
CID 113460077
N'-(3-hydroxyphenyl)-N-[(2R)-2-(4-methylpiperazin-1-yl)-2-phenylethyl]oxamide
CID 51974312
3-(3-hydroxyphenyl)-2-phenylpropanoic acid
CID 75532125
1-benzhydryl-4-[(E)-3-phenylprop-2-enyl]piperazine;dihydrochloride
CID 6444556
2-hydroxy-1-[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]-2-phenylethanone
CID 71922355

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(3-methylbut-2-enyl)piperazin-1-yl]-2-phenylethyl]phenol;dihydrochloride?
The IUPAC name of 3-[2-[4-(3-methylbut-2-enyl)piperazin-1-yl]-2-phenylethyl]phenol;dihydrochloride (CID 10410036) is 3-[2-[4-(3-methylbut-2-enyl)piperazin-1-yl]-2-phenylethyl]phenol;dihydrochloride.
What is the SMILES notation for 3-[2-[4-(3-methylbut-2-enyl)piperazin-1-yl]-2-phenylethyl]phenol;dihydrochloride?
The canonical SMILES for 3-[2-[4-(3-methylbut-2-enyl)piperazin-1-yl]-2-phenylethyl]phenol;dihydrochloride is CC(C)=CCN1CCN(C(Cc2cccc(O)c2)c2ccccc2)CC1.Cl.Cl.
What is the InChIKey of 3-[2-[4-(3-methylbut-2-enyl)piperazin-1-yl]-2-phenylethyl]phenol;dihydrochloride?
The InChIKey is JAAZBMNGGQYSHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O.2ClH/c1-19(2)11-12-24-13-15-25(16-14-24)23(21-8-4-3-5-9-21)18-20-7-6-10-22(26)17-20;;/h3-11,17,23,26H,12-16,18H2,1-2H3;2*1H.
What are the key properties of 3-[2-[4-(3-methylbut-2-enyl)piperazin-1-yl]-2-phenylethyl]phenol;dihydrochloride?
3-[2-[4-(3-methylbut-2-enyl)piperazin-1-yl]-2-phenylethyl]phenol;dihydrochloride has a molecular weight of 423.43 g/mol, XLogP of 5.10, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(3-methylbut-2-enyl)piperazin-1-yl]-2-phenylethyl]phenol;dihydrochloride is sourced from PubChem (CID 10410036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).