1-[(E)-3-(2-bromophenyl)prop-2-enyl]-4-[(2-methoxynaphthalen-1-yl)methyl]piperazine;hydrochloride

C25H28BrClN2O — CID 67351449

IUPAC1-[(E)-3-(2-bromophenyl)prop-2-enyl]-4-[(2-methoxynaphthalen-1-yl)methyl]piperazine;hydrochloride
SMILESCOc1ccc2ccccc2c1CN1CCN(C/C=C/c2ccccc2Br)CC1.Cl
InChIInChI=1S/C25H27BrN2O.ClH/c1-29-25-13-12-20-7-2-4-10-22(20)23(25)19-28-17-15-27(16-18-28)14-6-9-21-8-3-5-11-24(21)26;/h2-13H,14-19H2,1H3;1H/b9-6+;
InChIKeyCHLFWSZSEQVMFS-MLBSPLJJSA-N
MW487.87 g/mol
LogP5.86
Rot. Bonds6

About 1-[(E)-3-(2-bromophenyl)prop-2-enyl]-4-[(2-methoxynaphthalen-1-yl)methyl]piperazine;hydrochloride

1-[(E)-3-(2-bromophenyl)prop-2-enyl]-4-[(2-methoxynaphthalen-1-yl)methyl]piperazine;hydrochloride (PubChem CID 67351449) has the molecular formula C25H28BrClN2O and a molecular weight of 487.87 g/mol. Its IUPAC name is 1-[(E)-3-(2-bromophenyl)prop-2-enyl]-4-[(2-methoxynaphthalen-1-yl)methyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(E)-3-(2-bromophenyl)prop-2-enyl]-4-[(2-methoxynaphthalen-1-yl)methyl]piperazine;hydrochloride
PubChem CID67351449
Molecular FormulaC25H28BrClN2O
Molecular Weight487.87 g/mol
Exact Mass486.11
IUPAC Name1-[(E)-3-(2-bromophenyl)prop-2-enyl]-4-[(2-methoxynaphthalen-1-yl)methyl]piperazine;hydrochloride
SMILESCOc1ccc2ccccc2c1CN1CCN(C/C=C/c2ccccc2Br)CC1.Cl
InChIInChI=1S/C25H27BrN2O.ClH/c1-29-25-13-12-20-7-2-4-10-22(20)23(25)19-28-17-15-27(16-18-28)14-6-9-21-8-3-5-11-24(21)26;/h2-13H,14-19H2,1H3;1H/b9-6+;
InChIKeyCHLFWSZSEQVMFS-MLBSPLJJSA-N
XLogP5.86
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.87
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(E)-3-(2-bromophenyl)prop-2-enyl]-4-[(2-methoxynaphthalen-1-yl)methyl]piperazine;hydrochloride with MolForge

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Related Compounds

3-[4-[(2-methoxynaphthalen-1-yl)methyl]piperazin-1-yl]propan-1-amine
CID 54855934
2-[4-[(2-methoxynaphthalen-1-yl)methyl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 112800157
1-(2-ethoxyphenyl)-4-[(2-methoxynaphthalen-1-yl)methyl]piperazine
CID 1376192
1-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]naphthalen-2-ol
CID 2213235
1-[(2,4-dimethoxy-3-methylphenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine
CID 1376874
(2-fluorophenyl)-[4-[(2-methoxynaphthalen-1-yl)methyl]piperazin-1-yl]methanone
CID 1112882
1-benzhydryl-4-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enyl]piperazine;dihydrochloride
CID 6366671
(4-methylphenyl)methyl 4-[(2-methoxynaphthalen-1-yl)methyl]piperazine-1-carboxylate
CID 6733025
furan-2-yl-[4-[(2-methoxynaphthalen-1-yl)methyl]piperazin-1-yl]methanone;oxalic acid
CID 17366521
1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane
CID 56918448
1-[(2-ethoxynaphthalen-1-yl)methyl]piperidine
CID 141150961
(1R,3S)-3-(2-aminoethoxy)-7-[(2-methoxynaphthalen-1-yl)methyl]-7-azaspiro[3.5]nonan-1-ol
CID 70784577

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-(2-bromophenyl)prop-2-enyl]-4-[(2-methoxynaphthalen-1-yl)methyl]piperazine;hydrochloride?
The IUPAC name of 1-[(E)-3-(2-bromophenyl)prop-2-enyl]-4-[(2-methoxynaphthalen-1-yl)methyl]piperazine;hydrochloride (CID 67351449) is 1-[(E)-3-(2-bromophenyl)prop-2-enyl]-4-[(2-methoxynaphthalen-1-yl)methyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(E)-3-(2-bromophenyl)prop-2-enyl]-4-[(2-methoxynaphthalen-1-yl)methyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(E)-3-(2-bromophenyl)prop-2-enyl]-4-[(2-methoxynaphthalen-1-yl)methyl]piperazine;hydrochloride is COc1ccc2ccccc2c1CN1CCN(C/C=C/c2ccccc2Br)CC1.Cl.
What is the InChIKey of 1-[(E)-3-(2-bromophenyl)prop-2-enyl]-4-[(2-methoxynaphthalen-1-yl)methyl]piperazine;hydrochloride?
The InChIKey is CHLFWSZSEQVMFS-MLBSPLJJSA-N. The full InChI is InChI=1S/C25H27BrN2O.ClH/c1-29-25-13-12-20-7-2-4-10-22(20)23(25)19-28-17-15-27(16-18-28)14-6-9-21-8-3-5-11-24(21)26;/h2-13H,14-19H2,1H3;1H/b9-6+;.
What are the key properties of 1-[(E)-3-(2-bromophenyl)prop-2-enyl]-4-[(2-methoxynaphthalen-1-yl)methyl]piperazine;hydrochloride?
1-[(E)-3-(2-bromophenyl)prop-2-enyl]-4-[(2-methoxynaphthalen-1-yl)methyl]piperazine;hydrochloride has a molecular weight of 487.87 g/mol, XLogP of 5.86, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-(2-bromophenyl)prop-2-enyl]-4-[(2-methoxynaphthalen-1-yl)methyl]piperazine;hydrochloride is sourced from PubChem (CID 67351449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).