4-(2-methylphenoxy)-1-[4-(4-methylquinolin-2-yl)piperazin-1-yl]butan-1-one

C25H29N3O2 — CID 108765125

IUPAC4-(2-methylphenoxy)-1-[4-(4-methylquinolin-2-yl)piperazin-1-yl]butan-1-one
SMILESCc1ccccc1OCCCC(=O)N1CCN(c2cc(C)c3ccccc3n2)CC1
InChIInChI=1S/C25H29N3O2/c1-19-8-3-6-11-23(19)30-17-7-12-25(29)28-15-13-27(14-16-28)24-18-20(2)21-9-4-5-10-22(21)26-24/h3-6,8-11,18H,7,12-17H2,1-2H3
InChIKeyCBMXEGURPNATSZ-UHFFFAOYSA-N
MW403.53 g/mol
LogP4.36
Rot. Bonds6

About 4-(2-methylphenoxy)-1-[4-(4-methylquinolin-2-yl)piperazin-1-yl]butan-1-one

4-(2-methylphenoxy)-1-[4-(4-methylquinolin-2-yl)piperazin-1-yl]butan-1-one (PubChem CID 108765125) has the molecular formula C25H29N3O2 and a molecular weight of 403.53 g/mol. Its IUPAC name is 4-(2-methylphenoxy)-1-[4-(4-methylquinolin-2-yl)piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(2-methylphenoxy)-1-[4-(4-methylquinolin-2-yl)piperazin-1-yl]butan-1-one
PubChem CID108765125
Molecular FormulaC25H29N3O2
Molecular Weight403.53 g/mol
Exact Mass403.23
IUPAC Name4-(2-methylphenoxy)-1-[4-(4-methylquinolin-2-yl)piperazin-1-yl]butan-1-one
SMILESCc1ccccc1OCCCC(=O)N1CCN(c2cc(C)c3ccccc3n2)CC1
InChIInChI=1S/C25H29N3O2/c1-19-8-3-6-11-23(19)30-17-7-12-25(29)28-15-13-27(14-16-28)24-18-20(2)21-9-4-5-10-22(21)26-24/h3-6,8-11,18H,7,12-17H2,1-2H3
InChIKeyCBMXEGURPNATSZ-UHFFFAOYSA-N
XLogP4.36
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-(2-methylphenoxy)-1-[4-(4-methylquinolin-2-yl)piperazin-1-yl]butan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2,6-dimethylphenoxy)-1-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]butan-1-one
CID 108764444
4-(2-methylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one
CID 127115943
3-methyl-1-[4-(4-methylquinolin-2-yl)piperazin-1-yl]butan-1-one
CID 108765024
4-(2,6-dimethylphenoxy)-1-(4-quinolin-2-ylpiperazin-1-yl)butan-1-one
CID 108764157
1-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-4-naphthalen-2-yloxybutan-1-one
CID 108754811
2-(2-methylphenoxy)-1-(4-quinoxalin-2-ylpiperazin-1-yl)ethanone
CID 108741413
ethyl 4-[4-(2-methylphenoxy)butanoyl]piperazine-1-carboxylate
CID 108569168
4-(2-methylphenoxy)-1-[4-(naphthalene-1-carbonyl)-1,4-diazepan-1-yl]butan-1-one
CID 108547065
4-(2-methylphenoxy)-1-piperazin-1-ylbutan-1-one;hydrochloride
CID 119403750
(4-ethoxyphenyl)-[4-(4-methylquinolin-2-yl)piperazin-1-yl]methanone
CID 108765053
4-(2-bromo-4-ethylphenoxy)-1-(4-quinoxalin-2-ylpiperazin-1-yl)butan-1-one
CID 108764018
N-[6-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-6-oxohexyl]benzamide
CID 108731178

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylphenoxy)-1-[4-(4-methylquinolin-2-yl)piperazin-1-yl]butan-1-one?
The IUPAC name of 4-(2-methylphenoxy)-1-[4-(4-methylquinolin-2-yl)piperazin-1-yl]butan-1-one (CID 108765125) is 4-(2-methylphenoxy)-1-[4-(4-methylquinolin-2-yl)piperazin-1-yl]butan-1-one.
What is the SMILES notation for 4-(2-methylphenoxy)-1-[4-(4-methylquinolin-2-yl)piperazin-1-yl]butan-1-one?
The canonical SMILES for 4-(2-methylphenoxy)-1-[4-(4-methylquinolin-2-yl)piperazin-1-yl]butan-1-one is Cc1ccccc1OCCCC(=O)N1CCN(c2cc(C)c3ccccc3n2)CC1.
What is the InChIKey of 4-(2-methylphenoxy)-1-[4-(4-methylquinolin-2-yl)piperazin-1-yl]butan-1-one?
The InChIKey is CBMXEGURPNATSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O2/c1-19-8-3-6-11-23(19)30-17-7-12-25(29)28-15-13-27(14-16-28)24-18-20(2)21-9-4-5-10-22(21)26-24/h3-6,8-11,18H,7,12-17H2,1-2H3.
What are the key properties of 4-(2-methylphenoxy)-1-[4-(4-methylquinolin-2-yl)piperazin-1-yl]butan-1-one?
4-(2-methylphenoxy)-1-[4-(4-methylquinolin-2-yl)piperazin-1-yl]butan-1-one has a molecular weight of 403.53 g/mol, XLogP of 4.36, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylphenoxy)-1-[4-(4-methylquinolin-2-yl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 108765125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).