2-phenyl-1-[4-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperazin-1-yl]ethanone;hydrochloride

C27H32ClN3O — CID 158580704

IUPAC2-phenyl-1-[4-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperazin-1-yl]ethanone;hydrochloride
SMILESCc1cc(-c2cc(CN3CCN(C(=O)Cc4ccccc4)CC3)ccn2)cc(C)c1C.Cl
InChIInChI=1S/C27H31N3O.ClH/c1-20-15-25(16-21(2)22(20)3)26-17-24(9-10-28-26)19-29-11-13-30(14-12-29)27(31)18-23-7-5-4-6-8-23;/h4-10,15-17H,11-14,18-19H2,1-3H3;1H
InChIKeyZAODEHLRSDIWID-UHFFFAOYSA-N
MW450.03 g/mol
LogP4.98
Rot. Bonds5

About 2-phenyl-1-[4-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperazin-1-yl]ethanone;hydrochloride

2-phenyl-1-[4-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperazin-1-yl]ethanone;hydrochloride (PubChem CID 158580704) has the molecular formula C27H32ClN3O and a molecular weight of 450.03 g/mol. Its IUPAC name is 2-phenyl-1-[4-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperazin-1-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name2-phenyl-1-[4-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperazin-1-yl]ethanone;hydrochloride
PubChem CID158580704
Molecular FormulaC27H32ClN3O
Molecular Weight450.03 g/mol
Exact Mass449.22
IUPAC Name2-phenyl-1-[4-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperazin-1-yl]ethanone;hydrochloride
SMILESCc1cc(-c2cc(CN3CCN(C(=O)Cc4ccccc4)CC3)ccn2)cc(C)c1C.Cl
InChIInChI=1S/C27H31N3O.ClH/c1-20-15-25(16-21(2)22(20)3)26-17-24(9-10-28-26)19-29-11-13-30(14-12-29)27(31)18-23-7-5-4-6-8-23;/h4-10,15-17H,11-14,18-19H2,1-3H3;1H
InChIKeyZAODEHLRSDIWID-UHFFFAOYSA-N
XLogP4.98
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.03
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-phenyl-1-[4-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperazin-1-yl]ethanone;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

1-(pyridin-4-ylmethyl)-4-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperazine
CID 59037195
(Z)-but-2-enedioic acid;1-[(4-chlorophenyl)methyl]-4-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperazine
CID 90742566
1-[[2-(3-methylphenyl)-4-pyridinyl]methyl]-4-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperazine
CID 59037180
(Z)-but-2-enedioic acid;4-(3,4,5-trimethylphenyl)-6-[[4-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperazin-1-yl]methyl]pyrimidine
CID 90875817
(Z)-but-2-enedioic acid;1-[(4-tert-butylphenyl)methyl]-4-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperazine
CID 91054671
3-[[4-(2-phenylacetyl)piperazin-1-yl]methyl]benzoic acid
CID 122028603
1-[3-(3,4,5-trimethylphenyl)propyl]-4-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperazine
CID 59037199
1-[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]-2-phenylethanone
CID 59140032
phenyl-[4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazin-1-yl]methanone
CID 18546829
1-(4-benzylpiperazin-1-yl)-2-(4-fluorophenyl)ethanone
CID 21241521
2-phenyl-1-[4-[2-(2-phenylimidazol-1-yl)ethyl]piperazin-1-yl]ethanone
CID 90560661
1,3-bis(4-benzylpiperazin-1-yl)propane-1,3-dione
CID 13023421

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-1-[4-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperazin-1-yl]ethanone;hydrochloride?
The IUPAC name of 2-phenyl-1-[4-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperazin-1-yl]ethanone;hydrochloride (CID 158580704) is 2-phenyl-1-[4-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperazin-1-yl]ethanone;hydrochloride.
What is the SMILES notation for 2-phenyl-1-[4-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperazin-1-yl]ethanone;hydrochloride?
The canonical SMILES for 2-phenyl-1-[4-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperazin-1-yl]ethanone;hydrochloride is Cc1cc(-c2cc(CN3CCN(C(=O)Cc4ccccc4)CC3)ccn2)cc(C)c1C.Cl.
What is the InChIKey of 2-phenyl-1-[4-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperazin-1-yl]ethanone;hydrochloride?
The InChIKey is ZAODEHLRSDIWID-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O.ClH/c1-20-15-25(16-21(2)22(20)3)26-17-24(9-10-28-26)19-29-11-13-30(14-12-29)27(31)18-23-7-5-4-6-8-23;/h4-10,15-17H,11-14,18-19H2,1-3H3;1H.
What are the key properties of 2-phenyl-1-[4-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperazin-1-yl]ethanone;hydrochloride?
2-phenyl-1-[4-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperazin-1-yl]ethanone;hydrochloride has a molecular weight of 450.03 g/mol, XLogP of 4.98, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-1-[4-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperazin-1-yl]ethanone;hydrochloride is sourced from PubChem (CID 158580704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).