1-[4-(4-chloro-2,5-dimethoxyphenyl)piperazin-1-yl]-3-methylbutan-1-one

C17H25ClN2O3 — CID 113080545

IUPAC1-[4-(4-chloro-2,5-dimethoxyphenyl)piperazin-1-yl]-3-methylbutan-1-one
SMILESCOc1cc(N2CCN(C(=O)CC(C)C)CC2)c(OC)cc1Cl
InChIInChI=1S/C17H25ClN2O3/c1-12(2)9-17(21)20-7-5-19(6-8-20)14-11-15(22-3)13(18)10-16(14)23-4/h10-12H,5-9H2,1-4H3
InChIKeyCFPDOGPXDWGHGF-UHFFFAOYSA-N
MW340.85 g/mol
LogP3.05
Rot. Bonds5

About 1-[4-(4-chloro-2,5-dimethoxyphenyl)piperazin-1-yl]-3-methylbutan-1-one

1-[4-(4-chloro-2,5-dimethoxyphenyl)piperazin-1-yl]-3-methylbutan-1-one (PubChem CID 113080545) has the molecular formula C17H25ClN2O3 and a molecular weight of 340.85 g/mol. Its IUPAC name is 1-[4-(4-chloro-2,5-dimethoxyphenyl)piperazin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[4-(4-chloro-2,5-dimethoxyphenyl)piperazin-1-yl]-3-methylbutan-1-one
PubChem CID113080545
Molecular FormulaC17H25ClN2O3
Molecular Weight340.85 g/mol
Exact Mass340.16
IUPAC Name1-[4-(4-chloro-2,5-dimethoxyphenyl)piperazin-1-yl]-3-methylbutan-1-one
SMILESCOc1cc(N2CCN(C(=O)CC(C)C)CC2)c(OC)cc1Cl
InChIInChI=1S/C17H25ClN2O3/c1-12(2)9-17(21)20-7-5-19(6-8-20)14-11-15(22-3)13(18)10-16(14)23-4/h10-12H,5-9H2,1-4H3
InChIKeyCFPDOGPXDWGHGF-UHFFFAOYSA-N
XLogP3.05
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.85
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-chloro-2,5-dimethoxyphenyl)-N-(2-methylpropyl)piperazine-1-carboxamide
CID 113104137
1-[4-(4-chloro-2,5-dimethoxyphenyl)piperazin-1-yl]-2-phenoxyethanone
CID 113080567
3-bromo-N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-4-methoxybenzamide
CID 17358296
4-(4-chloro-2,5-dimethoxyphenyl)-N-(4-methylphenyl)piperazine-1-carboxamide
CID 113111403
4-(4-chloro-2,5-dimethoxyphenyl)-N-cycloheptylpiperazine-1-carboxamide
CID 113110644
1-[4-(4-chloro-2-methoxy-5-methylphenyl)piperazin-1-yl]-2-ethylbutan-1-one
CID 113080603
1-[4-[2-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]-3-methylbutan-1-one
CID 113078672
1-[4-(4-chloro-2-methoxy-5-methylphenyl)piperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 113080639
1-[4-(5-chloro-2-methoxy-4-methylbenzoyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one
CID 110806881
3-methyl-1-[4-(2,4,6-trimethoxybenzoyl)piperazin-1-yl]butan-1-one
CID 110800904
1-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]-3-methylbutan-1-one
CID 110817700
3-methyl-1-[4-[(2,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]butan-1-one
CID 1203197

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chloro-2,5-dimethoxyphenyl)piperazin-1-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[4-(4-chloro-2,5-dimethoxyphenyl)piperazin-1-yl]-3-methylbutan-1-one (CID 113080545) is 1-[4-(4-chloro-2,5-dimethoxyphenyl)piperazin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[4-(4-chloro-2,5-dimethoxyphenyl)piperazin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[4-(4-chloro-2,5-dimethoxyphenyl)piperazin-1-yl]-3-methylbutan-1-one is COc1cc(N2CCN(C(=O)CC(C)C)CC2)c(OC)cc1Cl.
What is the InChIKey of 1-[4-(4-chloro-2,5-dimethoxyphenyl)piperazin-1-yl]-3-methylbutan-1-one?
The InChIKey is CFPDOGPXDWGHGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN2O3/c1-12(2)9-17(21)20-7-5-19(6-8-20)14-11-15(22-3)13(18)10-16(14)23-4/h10-12H,5-9H2,1-4H3.
What are the key properties of 1-[4-(4-chloro-2,5-dimethoxyphenyl)piperazin-1-yl]-3-methylbutan-1-one?
1-[4-(4-chloro-2,5-dimethoxyphenyl)piperazin-1-yl]-3-methylbutan-1-one has a molecular weight of 340.85 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chloro-2,5-dimethoxyphenyl)piperazin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 113080545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).