[2-(4-ethoxyphenyl)quinolin-4-yl]-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone

C30H31N3O2 — CID 5095604

IUPAC[2-(4-ethoxyphenyl)quinolin-4-yl]-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone
SMILESCCOc1ccc(-c2cc(C(=O)N3CCN(c4cccc(C)c4)C(C)C3)c3ccccc3n2)cc1
InChIInChI=1S/C30H31N3O2/c1-4-35-25-14-12-23(13-15-25)29-19-27(26-10-5-6-11-28(26)31-29)30(34)32-16-17-33(22(3)20-32)24-9-7-8-21(2)18-24/h5-15,18-19,22H,4,16-17,20H2,1-3H3
InChIKeyJVMMPZZWECJKME-UHFFFAOYSA-N
MW465.60 g/mol
LogP5.96
Rot. Bonds5

About [2-(4-ethoxyphenyl)quinolin-4-yl]-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone

[2-(4-ethoxyphenyl)quinolin-4-yl]-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone (PubChem CID 5095604) has the molecular formula C30H31N3O2 and a molecular weight of 465.60 g/mol. Its IUPAC name is [2-(4-ethoxyphenyl)quinolin-4-yl]-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[2-(4-ethoxyphenyl)quinolin-4-yl]-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone
PubChem CID5095604
Molecular FormulaC30H31N3O2
Molecular Weight465.60 g/mol
Exact Mass465.24
IUPAC Name[2-(4-ethoxyphenyl)quinolin-4-yl]-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone
SMILESCCOc1ccc(-c2cc(C(=O)N3CCN(c4cccc(C)c4)C(C)C3)c3ccccc3n2)cc1
InChIInChI=1S/C30H31N3O2/c1-4-35-25-14-12-23(13-15-25)29-19-27(26-10-5-6-11-28(26)31-29)30(34)32-16-17-33(22(3)20-32)24-9-7-8-21(2)18-24/h5-15,18-19,22H,4,16-17,20H2,1-3H3
InChIKeyJVMMPZZWECJKME-UHFFFAOYSA-N
XLogP5.96
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.60
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(4-ethoxyphenyl)quinolin-4-yl]-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone?
The IUPAC name of [2-(4-ethoxyphenyl)quinolin-4-yl]-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone (CID 5095604) is [2-(4-ethoxyphenyl)quinolin-4-yl]-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [2-(4-ethoxyphenyl)quinolin-4-yl]-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [2-(4-ethoxyphenyl)quinolin-4-yl]-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone is CCOc1ccc(-c2cc(C(=O)N3CCN(c4cccc(C)c4)C(C)C3)c3ccccc3n2)cc1.
What is the InChIKey of [2-(4-ethoxyphenyl)quinolin-4-yl]-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone?
The InChIKey is JVMMPZZWECJKME-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O2/c1-4-35-25-14-12-23(13-15-25)29-19-27(26-10-5-6-11-28(26)31-29)30(34)32-16-17-33(22(3)20-32)24-9-7-8-21(2)18-24/h5-15,18-19,22H,4,16-17,20H2,1-3H3.
What are the key properties of [2-(4-ethoxyphenyl)quinolin-4-yl]-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone?
[2-(4-ethoxyphenyl)quinolin-4-yl]-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone has a molecular weight of 465.60 g/mol, XLogP of 5.96, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-ethoxyphenyl)quinolin-4-yl]-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 5095604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).