3-(3-chloro-4-methoxyphenyl)-1-(4-methylpiperazin-1-yl)propan-1-one

C15H21ClN2O2 — CID 60712683

IUPAC3-(3-chloro-4-methoxyphenyl)-1-(4-methylpiperazin-1-yl)propan-1-one
SMILESCOc1ccc(CCC(=O)N2CCN(C)CC2)cc1Cl
InChIInChI=1S/C15H21ClN2O2/c1-17-7-9-18(10-8-17)15(19)6-4-12-3-5-14(20-2)13(16)11-12/h3,5,11H,4,6-10H2,1-2H3
InChIKeyQCHQOONLTUNVIB-UHFFFAOYSA-N
MW296.80 g/mol
LogP2.06
Rot. Bonds4

About 3-(3-chloro-4-methoxyphenyl)-1-(4-methylpiperazin-1-yl)propan-1-one

3-(3-chloro-4-methoxyphenyl)-1-(4-methylpiperazin-1-yl)propan-1-one (PubChem CID 60712683) has the molecular formula C15H21ClN2O2 and a molecular weight of 296.80 g/mol. Its IUPAC name is 3-(3-chloro-4-methoxyphenyl)-1-(4-methylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-(3-chloro-4-methoxyphenyl)-1-(4-methylpiperazin-1-yl)propan-1-one
PubChem CID60712683
Molecular FormulaC15H21ClN2O2
Molecular Weight296.80 g/mol
Exact Mass296.13
IUPAC Name3-(3-chloro-4-methoxyphenyl)-1-(4-methylpiperazin-1-yl)propan-1-one
SMILESCOc1ccc(CCC(=O)N2CCN(C)CC2)cc1Cl
InChIInChI=1S/C15H21ClN2O2/c1-17-7-9-18(10-8-17)15(19)6-4-12-3-5-14(20-2)13(16)11-12/h3,5,11H,4,6-10H2,1-2H3
InChIKeyQCHQOONLTUNVIB-UHFFFAOYSA-N
XLogP2.06
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.80
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-chloro-4-methoxyphenyl)-1-(4-methylpiperazin-1-yl)ethanone
CID 110767033
(3S,4S)-1-[3-(3-chloro-4-methoxyphenyl)propanoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 120953263
4-[3-(3-chloro-4-methoxyphenyl)propanoyl]morpholine-2-carboxylic acid
CID 119239847
3-(3,4-dimethoxyphenyl)-1-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one
CID 110743470
2-(3-chloro-4-methoxyanilino)-1-(4-methylpiperazin-1-yl)ethanone
CID 28570686
3-(4-methoxy-3-methylphenyl)-1-piperazin-1-ylpropan-1-one
CID 82133342
1-(azepan-1-yl)-2-(3-chloro-4-methoxyphenyl)ethanone
CID 110767076
1-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-3-(3,4-dimethoxyphenyl)propan-1-one
CID 108545277
3-(2,6-dimethoxyphenyl)-1-(4-methylpiperazin-1-yl)propan-1-one
CID 100789568
1-[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]-3-(3,4-dimethoxyphenyl)propan-1-one
CID 108533985
2-[4-(aminomethyl)-2-chlorophenoxy]-1-(4-methylpiperazin-1-yl)ethanone
CID 61389168
3-(3,4-dimethoxyphenyl)-1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]propan-1-one
CID 108547876

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methoxyphenyl)-1-(4-methylpiperazin-1-yl)propan-1-one?
The IUPAC name of 3-(3-chloro-4-methoxyphenyl)-1-(4-methylpiperazin-1-yl)propan-1-one (CID 60712683) is 3-(3-chloro-4-methoxyphenyl)-1-(4-methylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 3-(3-chloro-4-methoxyphenyl)-1-(4-methylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 3-(3-chloro-4-methoxyphenyl)-1-(4-methylpiperazin-1-yl)propan-1-one is COc1ccc(CCC(=O)N2CCN(C)CC2)cc1Cl.
What is the InChIKey of 3-(3-chloro-4-methoxyphenyl)-1-(4-methylpiperazin-1-yl)propan-1-one?
The InChIKey is QCHQOONLTUNVIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O2/c1-17-7-9-18(10-8-17)15(19)6-4-12-3-5-14(20-2)13(16)11-12/h3,5,11H,4,6-10H2,1-2H3.
What are the key properties of 3-(3-chloro-4-methoxyphenyl)-1-(4-methylpiperazin-1-yl)propan-1-one?
3-(3-chloro-4-methoxyphenyl)-1-(4-methylpiperazin-1-yl)propan-1-one has a molecular weight of 296.80 g/mol, XLogP of 2.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methoxyphenyl)-1-(4-methylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 60712683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).