1-[4-(4-chloro-2-methoxy-5-methylphenyl)piperazin-1-yl]-2-ethylbutan-1-one

C18H27ClN2O2 — CID 113080603

IUPAC1-[4-(4-chloro-2-methoxy-5-methylphenyl)piperazin-1-yl]-2-ethylbutan-1-one
SMILESCCC(CC)C(=O)N1CCN(c2cc(C)c(Cl)cc2OC)CC1
InChIInChI=1S/C18H27ClN2O2/c1-5-14(6-2)18(22)21-9-7-20(8-10-21)16-11-13(3)15(19)12-17(16)23-4/h11-12,14H,5-10H2,1-4H3
InChIKeyATQBJFPXMBAVRX-UHFFFAOYSA-N
MW338.88 g/mol
LogP3.74
Rot. Bonds5

About 1-[4-(4-chloro-2-methoxy-5-methylphenyl)piperazin-1-yl]-2-ethylbutan-1-one

1-[4-(4-chloro-2-methoxy-5-methylphenyl)piperazin-1-yl]-2-ethylbutan-1-one (PubChem CID 113080603) has the molecular formula C18H27ClN2O2 and a molecular weight of 338.88 g/mol. Its IUPAC name is 1-[4-(4-chloro-2-methoxy-5-methylphenyl)piperazin-1-yl]-2-ethylbutan-1-one.

Molecular Properties

Compound Name1-[4-(4-chloro-2-methoxy-5-methylphenyl)piperazin-1-yl]-2-ethylbutan-1-one
PubChem CID113080603
Molecular FormulaC18H27ClN2O2
Molecular Weight338.88 g/mol
Exact Mass338.18
IUPAC Name1-[4-(4-chloro-2-methoxy-5-methylphenyl)piperazin-1-yl]-2-ethylbutan-1-one
SMILESCCC(CC)C(=O)N1CCN(c2cc(C)c(Cl)cc2OC)CC1
InChIInChI=1S/C18H27ClN2O2/c1-5-14(6-2)18(22)21-9-7-20(8-10-21)16-11-13(3)15(19)12-17(16)23-4/h11-12,14H,5-10H2,1-4H3
InChIKeyATQBJFPXMBAVRX-UHFFFAOYSA-N
XLogP3.74
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.88
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[4-(4-chloro-2-methoxy-5-methylphenyl)piperazin-1-yl]-2-ethylbutan-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

1-[4-(5-chloro-2-methoxy-4-methylbenzoyl)piperazin-1-yl]-2-ethylbutan-1-one
CID 110801762
4-(4-chloro-2-methoxy-5-methylphenyl)-N-pentylpiperazine-1-carboxamide
CID 113110926
1-[4-(4-chloro-2-methoxy-5-methylphenyl)piperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 113080639
4-(4-chloro-2-methoxy-5-methylphenyl)-N-(3,4-dimethylphenyl)piperazine-1-carboxamide
CID 113111710
1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-2-ethylbutan-1-one
CID 113076702
1-(4-chloro-2-methoxy-5-methylphenyl)piperidin-4-one
CID 24692834
1-[4-(4-chloro-2,5-dimethoxyphenyl)piperazin-1-yl]-3-methylbutan-1-one
CID 113080545
4-(4-chloro-2,5-dimethoxyphenyl)-N-(2-methylpropyl)piperazine-1-carboxamide
CID 113104137
1-[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]-2-ethylbutan-1-one
CID 110818045
1-(benzenesulfonyl)-4-(4-chloro-2-methoxy-5-methylphenyl)piperazine
CID 113080654
1-(4-chloro-2-methoxy-5-methylphenyl)-N-propylpiperidin-4-amine
CID 60861458
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-ethylbutan-1-one
CID 879682

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chloro-2-methoxy-5-methylphenyl)piperazin-1-yl]-2-ethylbutan-1-one?
The IUPAC name of 1-[4-(4-chloro-2-methoxy-5-methylphenyl)piperazin-1-yl]-2-ethylbutan-1-one (CID 113080603) is 1-[4-(4-chloro-2-methoxy-5-methylphenyl)piperazin-1-yl]-2-ethylbutan-1-one.
What is the SMILES notation for 1-[4-(4-chloro-2-methoxy-5-methylphenyl)piperazin-1-yl]-2-ethylbutan-1-one?
The canonical SMILES for 1-[4-(4-chloro-2-methoxy-5-methylphenyl)piperazin-1-yl]-2-ethylbutan-1-one is CCC(CC)C(=O)N1CCN(c2cc(C)c(Cl)cc2OC)CC1.
What is the InChIKey of 1-[4-(4-chloro-2-methoxy-5-methylphenyl)piperazin-1-yl]-2-ethylbutan-1-one?
The InChIKey is ATQBJFPXMBAVRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN2O2/c1-5-14(6-2)18(22)21-9-7-20(8-10-21)16-11-13(3)15(19)12-17(16)23-4/h11-12,14H,5-10H2,1-4H3.
What are the key properties of 1-[4-(4-chloro-2-methoxy-5-methylphenyl)piperazin-1-yl]-2-ethylbutan-1-one?
1-[4-(4-chloro-2-methoxy-5-methylphenyl)piperazin-1-yl]-2-ethylbutan-1-one has a molecular weight of 338.88 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chloro-2-methoxy-5-methylphenyl)piperazin-1-yl]-2-ethylbutan-1-one is sourced from PubChem (CID 113080603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).