1-benzhydryl-4-[3-(2,4-dimethoxyphenyl)prop-2-enyl]piperazine;but-2-enedioate

C32H34N2O6-2 — CID 53428072

IUPAC1-benzhydryl-4-[3-(2,4-dimethoxyphenyl)prop-2-enyl]piperazine;but-2-enedioate
SMILESCOc1ccc(C=CCN2CCN(C(c3ccccc3)c3ccccc3)CC2)c(OC)c1.O=C([O-])C=CC(=O)[O-]
InChIInChI=1S/C28H32N2O2.C4H4O4/c1-31-26-16-15-23(27(22-26)32-2)14-9-17-29-18-20-30(21-19-29)28(24-10-5-3-6-11-24)25-12-7-4-8-13-25;5-3(6)1-2-4(7)8/h3-16,22,28H,17-21H2,1-2H3;1-2H,(H,5,6)(H,7,8)/p-2
InChIKeyYQSOIGHEUYMEFI-UHFFFAOYSA-L
MW542.63 g/mol
LogP2.17
Rot. Bonds10

About 1-benzhydryl-4-[3-(2,4-dimethoxyphenyl)prop-2-enyl]piperazine;but-2-enedioate

1-benzhydryl-4-[3-(2,4-dimethoxyphenyl)prop-2-enyl]piperazine;but-2-enedioate (PubChem CID 53428072) has the molecular formula C32H34N2O6-2 and a molecular weight of 542.63 g/mol. Its IUPAC name is 1-benzhydryl-4-[3-(2,4-dimethoxyphenyl)prop-2-enyl]piperazine;but-2-enedioate.

Molecular Properties

Compound Name1-benzhydryl-4-[3-(2,4-dimethoxyphenyl)prop-2-enyl]piperazine;but-2-enedioate
PubChem CID53428072
Molecular FormulaC32H34N2O6-2
Molecular Weight542.63 g/mol
Exact Mass542.24
IUPAC Name1-benzhydryl-4-[3-(2,4-dimethoxyphenyl)prop-2-enyl]piperazine;but-2-enedioate
SMILESCOc1ccc(C=CCN2CCN(C(c3ccccc3)c3ccccc3)CC2)c(OC)c1.O=C([O-])C=CC(=O)[O-]
InChIInChI=1S/C28H32N2O2.C4H4O4/c1-31-26-16-15-23(27(22-26)32-2)14-9-17-29-18-20-30(21-19-29)28(24-10-5-3-6-11-24)25-12-7-4-8-13-25;5-3(6)1-2-4(7)8/h3-16,22,28H,17-21H2,1-2H3;1-2H,(H,5,6)(H,7,8)/p-2
InChIKeyYQSOIGHEUYMEFI-UHFFFAOYSA-L
XLogP2.17
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.63
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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
4-[(1E,3E)-5-(4-benzhydrylpiperazin-1-yl)penta-1,3-dienyl]-2,6-dimethoxyphenol
CID 21280912
1-benzhydryl-4-[5-(2,3,4-trimethoxyphenyl)penta-2,4-dienyl]piperazine
CID 54084270
2-(4-benzhydrylpiperazin-1-yl)-1-(2,4-dimethoxyphenyl)ethanol
CID 10071478
1-[bis(4-fluorophenyl)methyl]-4-[(2,4-dimethoxyphenyl)methyl]piperazine;but-2-enedioic acid
CID 70055349
1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-5-(2,4-dimethoxyphenyl)penta-2,4-dien-1-one
CID 54234424
methyl (E)-4-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]but-2-enoate
CID 66918015
1-benzhydryl-4-[(E)-3-phenylprop-2-enyl]piperazine;dihydrochloride
CID 6444556
1-[bis(4-fluorophenyl)methyl]-4-[3-(2,3,4-trimethoxyphenyl)prop-2-enyl]piperazine;dihydrochloride
CID 3025637
N-(2,4-dimethoxyphenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboxamide
CID 108990292
1-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enyl]-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidine;hydrochloride
CID 22990630
(E)-2-amino-5-(2,4-dimethoxyphenyl)pent-4-enoic acid
CID 112518794

Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-4-[3-(2,4-dimethoxyphenyl)prop-2-enyl]piperazine;but-2-enedioate?
The IUPAC name of 1-benzhydryl-4-[3-(2,4-dimethoxyphenyl)prop-2-enyl]piperazine;but-2-enedioate (CID 53428072) is 1-benzhydryl-4-[3-(2,4-dimethoxyphenyl)prop-2-enyl]piperazine;but-2-enedioate.
What is the SMILES notation for 1-benzhydryl-4-[3-(2,4-dimethoxyphenyl)prop-2-enyl]piperazine;but-2-enedioate?
The canonical SMILES for 1-benzhydryl-4-[3-(2,4-dimethoxyphenyl)prop-2-enyl]piperazine;but-2-enedioate is COc1ccc(C=CCN2CCN(C(c3ccccc3)c3ccccc3)CC2)c(OC)c1.O=C([O-])C=CC(=O)[O-].
What is the InChIKey of 1-benzhydryl-4-[3-(2,4-dimethoxyphenyl)prop-2-enyl]piperazine;but-2-enedioate?
The InChIKey is YQSOIGHEUYMEFI-UHFFFAOYSA-L. The full InChI is InChI=1S/C28H32N2O2.C4H4O4/c1-31-26-16-15-23(27(22-26)32-2)14-9-17-29-18-20-30(21-19-29)28(24-10-5-3-6-11-24)25-12-7-4-8-13-25;5-3(6)1-2-4(7)8/h3-16,22,28H,17-21H2,1-2H3;1-2H,(H,5,6)(H,7,8)/p-2.
What are the key properties of 1-benzhydryl-4-[3-(2,4-dimethoxyphenyl)prop-2-enyl]piperazine;but-2-enedioate?
1-benzhydryl-4-[3-(2,4-dimethoxyphenyl)prop-2-enyl]piperazine;but-2-enedioate has a molecular weight of 542.63 g/mol, XLogP of 2.17, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryl-4-[3-(2,4-dimethoxyphenyl)prop-2-enyl]piperazine;but-2-enedioate is sourced from PubChem (CID 53428072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).