1-benzhydryl-4-[5-(2,3,4-trimethoxyphenyl)penta-2,4-dienyl]piperazine

C31H36N2O3 — CID 54084270

IUPAC1-benzhydryl-4-[5-(2,3,4-trimethoxyphenyl)penta-2,4-dienyl]piperazine
SMILESCOc1ccc(C=CC=CCN2CCN(C(c3ccccc3)c3ccccc3)CC2)c(OC)c1OC
InChIInChI=1S/C31H36N2O3/c1-34-28-19-18-27(30(35-2)31(28)36-3)17-11-6-12-20-32-21-23-33(24-22-32)29(25-13-7-4-8-14-25)26-15-9-5-10-16-26/h4-19,29H,20-24H2,1-3H3
InChIKeyMPHMQPQJAMCNRQ-UHFFFAOYSA-N
MW484.64 g/mol
LogP5.69
Rot. Bonds10

About 1-benzhydryl-4-[5-(2,3,4-trimethoxyphenyl)penta-2,4-dienyl]piperazine

1-benzhydryl-4-[5-(2,3,4-trimethoxyphenyl)penta-2,4-dienyl]piperazine (PubChem CID 54084270) has the molecular formula C31H36N2O3 and a molecular weight of 484.64 g/mol. Its IUPAC name is 1-benzhydryl-4-[5-(2,3,4-trimethoxyphenyl)penta-2,4-dienyl]piperazine.

Molecular Properties

Compound Name1-benzhydryl-4-[5-(2,3,4-trimethoxyphenyl)penta-2,4-dienyl]piperazine
PubChem CID54084270
Molecular FormulaC31H36N2O3
Molecular Weight484.64 g/mol
Exact Mass484.27
IUPAC Name1-benzhydryl-4-[5-(2,3,4-trimethoxyphenyl)penta-2,4-dienyl]piperazine
SMILESCOc1ccc(C=CC=CCN2CCN(C(c3ccccc3)c3ccccc3)CC2)c(OC)c1OC
InChIInChI=1S/C31H36N2O3/c1-34-28-19-18-27(30(35-2)31(28)36-3)17-11-6-12-20-32-21-23-33(24-22-32)29(25-13-7-4-8-14-25)26-15-9-5-10-16-26/h4-19,29H,20-24H2,1-3H3
InChIKeyMPHMQPQJAMCNRQ-UHFFFAOYSA-N
XLogP5.69
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.64
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-benzhydryl-4-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enyl]piperazine;dihydrochloride
CID 6366671
1-[bis(4-fluorophenyl)methyl]-4-[3-(2,3,4-trimethoxyphenyl)prop-2-enyl]piperazine;dihydrochloride
CID 3025637
4-[(1E,3E)-5-(4-benzhydrylpiperazin-1-yl)penta-1,3-dienyl]-2,6-dimethoxyphenol
CID 21280912
1-benzhydryl-4-[3-(2,4-dimethoxyphenyl)prop-2-enyl]piperazine;but-2-enedioate
CID 53428072
1-benzhydryl-4-[(E)-3-phenylprop-2-enyl]piperazine;dihydrochloride
CID 6444556
1-benzhydryl-4-[(E)-3-thiophen-2-ylprop-2-enyl]piperazine
CID 14947206
1-benzhydryl-4-[(2,3-dimethoxyphenyl)methyl]piperazine;oxalic acid
CID 163328266
but-2-enedioic acid;1-[(4-fluorophenyl)-phenylmethyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
CID 3063698
1-[bis(4-fluorophenyl)methyl]-4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enyl]piperazine
CID 6438850
1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one;hydrochloride
CID 67932513
(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-[5-(2,3,4-trimethoxyphenyl)penta-2,4-dienyl]piperazine?
The IUPAC name of 1-benzhydryl-4-[5-(2,3,4-trimethoxyphenyl)penta-2,4-dienyl]piperazine (CID 54084270) is 1-benzhydryl-4-[5-(2,3,4-trimethoxyphenyl)penta-2,4-dienyl]piperazine.
What is the SMILES notation for 1-benzhydryl-4-[5-(2,3,4-trimethoxyphenyl)penta-2,4-dienyl]piperazine?
The canonical SMILES for 1-benzhydryl-4-[5-(2,3,4-trimethoxyphenyl)penta-2,4-dienyl]piperazine is COc1ccc(C=CC=CCN2CCN(C(c3ccccc3)c3ccccc3)CC2)c(OC)c1OC.
What is the InChIKey of 1-benzhydryl-4-[5-(2,3,4-trimethoxyphenyl)penta-2,4-dienyl]piperazine?
The InChIKey is MPHMQPQJAMCNRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N2O3/c1-34-28-19-18-27(30(35-2)31(28)36-3)17-11-6-12-20-32-21-23-33(24-22-32)29(25-13-7-4-8-14-25)26-15-9-5-10-16-26/h4-19,29H,20-24H2,1-3H3.
What are the key properties of 1-benzhydryl-4-[5-(2,3,4-trimethoxyphenyl)penta-2,4-dienyl]piperazine?
1-benzhydryl-4-[5-(2,3,4-trimethoxyphenyl)penta-2,4-dienyl]piperazine has a molecular weight of 484.64 g/mol, XLogP of 5.69, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryl-4-[5-(2,3,4-trimethoxyphenyl)penta-2,4-dienyl]piperazine is sourced from PubChem (CID 54084270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).