1-benzhydryl-4-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enyl]piperazine;dihydrochloride

C29H36Cl2N2O3 — CID 6366671

IUPAC1-benzhydryl-4-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enyl]piperazine;dihydrochloride
SMILESCOc1ccc(/C=C/CN2CCN(C(c3ccccc3)c3ccccc3)CC2)c(OC)c1OC.Cl.Cl
InChIInChI=1S/C29H34N2O3.2ClH/c1-32-26-17-16-25(28(33-2)29(26)34-3)15-10-18-30-19-21-31(22-20-30)27(23-11-6-4-7-12-23)24-13-8-5-9-14-24;;/h4-17,27H,18-22H2,1-3H3;2*1H/b15-10+;;
InChIKeyYCYUKHYPIZACDT-OVWKBUNZSA-N
MW531.52 g/mol
LogP5.98
Rot. Bonds9

About 1-benzhydryl-4-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enyl]piperazine;dihydrochloride

1-benzhydryl-4-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enyl]piperazine;dihydrochloride (PubChem CID 6366671) has the molecular formula C29H36Cl2N2O3 and a molecular weight of 531.52 g/mol. Its IUPAC name is 1-benzhydryl-4-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-benzhydryl-4-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enyl]piperazine;dihydrochloride
PubChem CID6366671
Molecular FormulaC29H36Cl2N2O3
Molecular Weight531.52 g/mol
Exact Mass530.21
IUPAC Name1-benzhydryl-4-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enyl]piperazine;dihydrochloride
SMILESCOc1ccc(/C=C/CN2CCN(C(c3ccccc3)c3ccccc3)CC2)c(OC)c1OC.Cl.Cl
InChIInChI=1S/C29H34N2O3.2ClH/c1-32-26-17-16-25(28(33-2)29(26)34-3)15-10-18-30-19-21-31(22-20-30)27(23-11-6-4-7-12-23)24-13-8-5-9-14-24;;/h4-17,27H,18-22H2,1-3H3;2*1H/b15-10+;;
InChIKeyYCYUKHYPIZACDT-OVWKBUNZSA-N
XLogP5.98
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.52
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-benzhydryl-4-[5-(2,3,4-trimethoxyphenyl)penta-2,4-dienyl]piperazine
CID 54084270
1-[bis(4-fluorophenyl)methyl]-4-[3-(2,3,4-trimethoxyphenyl)prop-2-enyl]piperazine;dihydrochloride
CID 3025637
1-benzhydryl-4-[(E)-3-phenylprop-2-enyl]piperazine;dihydrochloride
CID 6444556
1-benzhydryl-4-[3-(2,4-dimethoxyphenyl)prop-2-enyl]piperazine;but-2-enedioate
CID 53428072
4-[(1E,3E)-5-(4-benzhydrylpiperazin-1-yl)penta-1,3-dienyl]-2,6-dimethoxyphenol
CID 21280912
1-benzhydryl-4-[(E)-3-thiophen-2-ylprop-2-enyl]piperazine
CID 14947206
1-[bis(4-fluorophenyl)methyl]-4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enyl]piperazine
CID 6438850
1-benzhydryl-4-[(2,3-dimethoxyphenyl)methyl]piperazine;oxalic acid
CID 163328266
1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one;hydrochloride
CID 67932513
but-2-enedioic acid;1-[(4-fluorophenyl)-phenylmethyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
CID 3063698
(E)-4-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]but-2-en-1-ol
CID 66918222
4-[4-[(R)-(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]but-2-en-1-ol
CID 91533912

Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-4-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enyl]piperazine;dihydrochloride?
The IUPAC name of 1-benzhydryl-4-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enyl]piperazine;dihydrochloride (CID 6366671) is 1-benzhydryl-4-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-benzhydryl-4-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enyl]piperazine;dihydrochloride?
The canonical SMILES for 1-benzhydryl-4-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enyl]piperazine;dihydrochloride is COc1ccc(/C=C/CN2CCN(C(c3ccccc3)c3ccccc3)CC2)c(OC)c1OC.Cl.Cl.
What is the InChIKey of 1-benzhydryl-4-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enyl]piperazine;dihydrochloride?
The InChIKey is YCYUKHYPIZACDT-OVWKBUNZSA-N. The full InChI is InChI=1S/C29H34N2O3.2ClH/c1-32-26-17-16-25(28(33-2)29(26)34-3)15-10-18-30-19-21-31(22-20-30)27(23-11-6-4-7-12-23)24-13-8-5-9-14-24;;/h4-17,27H,18-22H2,1-3H3;2*1H/b15-10+;;.
What are the key properties of 1-benzhydryl-4-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enyl]piperazine;dihydrochloride?
1-benzhydryl-4-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enyl]piperazine;dihydrochloride has a molecular weight of 531.52 g/mol, XLogP of 5.98, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryl-4-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enyl]piperazine;dihydrochloride is sourced from PubChem (CID 6366671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).