[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[2-(4-ethoxyphenyl)quinolin-4-yl]methanone

C29H28ClN3O2 — CID 4101093

IUPAC[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[2-(4-ethoxyphenyl)quinolin-4-yl]methanone
SMILESCCOc1ccc(-c2cc(C(=O)N3CCN(c4cc(Cl)ccc4C)CC3)c3ccccc3n2)cc1
InChIInChI=1S/C29H28ClN3O2/c1-3-35-23-12-9-21(10-13-23)27-19-25(24-6-4-5-7-26(24)31-27)29(34)33-16-14-32(15-17-33)28-18-22(30)11-8-20(28)2/h4-13,18-19H,3,14-17H2,1-2H3
InChIKeyWNCOFWQAPBDVOK-UHFFFAOYSA-N
MW486.02 g/mol
LogP6.22
Rot. Bonds5

About [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[2-(4-ethoxyphenyl)quinolin-4-yl]methanone

[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[2-(4-ethoxyphenyl)quinolin-4-yl]methanone (PubChem CID 4101093) has the molecular formula C29H28ClN3O2 and a molecular weight of 486.02 g/mol. Its IUPAC name is [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[2-(4-ethoxyphenyl)quinolin-4-yl]methanone.

Molecular Properties

Compound Name[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[2-(4-ethoxyphenyl)quinolin-4-yl]methanone
PubChem CID4101093
Molecular FormulaC29H28ClN3O2
Molecular Weight486.02 g/mol
Exact Mass485.19
IUPAC Name[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[2-(4-ethoxyphenyl)quinolin-4-yl]methanone
SMILESCCOc1ccc(-c2cc(C(=O)N3CCN(c4cc(Cl)ccc4C)CC3)c3ccccc3n2)cc1
InChIInChI=1S/C29H28ClN3O2/c1-3-35-23-12-9-21(10-13-23)27-19-25(24-6-4-5-7-26(24)31-27)29(34)33-16-14-32(15-17-33)28-18-22(30)11-8-20(28)2/h4-13,18-19H,3,14-17H2,1-2H3
InChIKeyWNCOFWQAPBDVOK-UHFFFAOYSA-N
XLogP6.22
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.02
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[2-(4-ethoxyphenyl)quinolin-4-yl]methanone?
The IUPAC name of [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[2-(4-ethoxyphenyl)quinolin-4-yl]methanone (CID 4101093) is [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[2-(4-ethoxyphenyl)quinolin-4-yl]methanone.
What is the SMILES notation for [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[2-(4-ethoxyphenyl)quinolin-4-yl]methanone?
The canonical SMILES for [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[2-(4-ethoxyphenyl)quinolin-4-yl]methanone is CCOc1ccc(-c2cc(C(=O)N3CCN(c4cc(Cl)ccc4C)CC3)c3ccccc3n2)cc1.
What is the InChIKey of [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[2-(4-ethoxyphenyl)quinolin-4-yl]methanone?
The InChIKey is WNCOFWQAPBDVOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClN3O2/c1-3-35-23-12-9-21(10-13-23)27-19-25(24-6-4-5-7-26(24)31-27)29(34)33-16-14-32(15-17-33)28-18-22(30)11-8-20(28)2/h4-13,18-19H,3,14-17H2,1-2H3.
What are the key properties of [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[2-(4-ethoxyphenyl)quinolin-4-yl]methanone?
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[2-(4-ethoxyphenyl)quinolin-4-yl]methanone has a molecular weight of 486.02 g/mol, XLogP of 6.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[2-(4-ethoxyphenyl)quinolin-4-yl]methanone is sourced from PubChem (CID 4101093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).