2-(4-chloro-2-methylphenoxy)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]propan-1-one

C18H23ClN2O3 — CID 55340400

IUPAC2-(4-chloro-2-methylphenoxy)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]propan-1-one
SMILESCc1cc(Cl)ccc1OC(C)C(=O)N1CCN(C(=O)C2CC2)CC1
InChIInChI=1S/C18H23ClN2O3/c1-12-11-15(19)5-6-16(12)24-13(2)17(22)20-7-9-21(10-8-20)18(23)14-3-4-14/h5-6,11,13-14H,3-4,7-10H2,1-2H3
InChIKeyBIXUDLFXWHIDIW-UHFFFAOYSA-N
MW350.85 g/mol
LogP2.50
Rot. Bonds4

About 2-(4-chloro-2-methylphenoxy)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]propan-1-one

2-(4-chloro-2-methylphenoxy)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]propan-1-one (PubChem CID 55340400) has the molecular formula C18H23ClN2O3 and a molecular weight of 350.85 g/mol. Its IUPAC name is 2-(4-chloro-2-methylphenoxy)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-(4-chloro-2-methylphenoxy)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]propan-1-one
PubChem CID55340400
Molecular FormulaC18H23ClN2O3
Molecular Weight350.85 g/mol
Exact Mass350.14
IUPAC Name2-(4-chloro-2-methylphenoxy)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]propan-1-one
SMILESCc1cc(Cl)ccc1OC(C)C(=O)N1CCN(C(=O)C2CC2)CC1
InChIInChI=1S/C18H23ClN2O3/c1-12-11-15(19)5-6-16(12)24-13(2)17(22)20-7-9-21(10-8-20)18(23)14-3-4-14/h5-6,11,13-14H,3-4,7-10H2,1-2H3
InChIKeyBIXUDLFXWHIDIW-UHFFFAOYSA-N
XLogP2.50
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.85
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-chloro-2-methylphenoxy)-1-(4-hydroxypiperidin-1-yl)propan-1-one
CID 43391831
(2R)-2-(4-chloro-2-methylphenoxy)-1-[4-(piperidine-1-carbonyl)piperazin-1-yl]propan-1-one
CID 31868158
1-[4-[2-(4-chloro-2-methylphenoxy)propanoyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 134021434
2-(4-chloro-2-methylphenoxy)-1-(3-hydroxypiperidin-1-yl)propan-1-one
CID 43390775
2-(4-chloro-2-methylphenoxy)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 3393677
(2S)-2-(4-chloro-2-methylphenoxy)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 1220793
(2R)-2-(4-chloro-2-methylphenoxy)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 1220794
2-[[1-[2-(4-chloro-2-methylphenoxy)propanoyl]piperidin-4-yl]-methylamino]acetic acid
CID 129003108
1-(4-benzylpiperidin-1-yl)-2-(4-chloro-2-methylphenoxy)propan-1-one
CID 4143277
2-(2-methylphenoxy)-1-[4-(piperidine-4-carbonyl)piperazin-1-yl]propan-1-one
CID 119331005
(2S)-1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(4-chloro-2-methylphenoxy)propan-1-one
CID 124611655
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-chloro-2-methylphenoxy)propan-1-one
CID 119485433

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-methylphenoxy)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 2-(4-chloro-2-methylphenoxy)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]propan-1-one (CID 55340400) is 2-(4-chloro-2-methylphenoxy)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 2-(4-chloro-2-methylphenoxy)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 2-(4-chloro-2-methylphenoxy)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]propan-1-one is Cc1cc(Cl)ccc1OC(C)C(=O)N1CCN(C(=O)C2CC2)CC1.
What is the InChIKey of 2-(4-chloro-2-methylphenoxy)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]propan-1-one?
The InChIKey is BIXUDLFXWHIDIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN2O3/c1-12-11-15(19)5-6-16(12)24-13(2)17(22)20-7-9-21(10-8-20)18(23)14-3-4-14/h5-6,11,13-14H,3-4,7-10H2,1-2H3.
What are the key properties of 2-(4-chloro-2-methylphenoxy)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]propan-1-one?
2-(4-chloro-2-methylphenoxy)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]propan-1-one has a molecular weight of 350.85 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-methylphenoxy)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 55340400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).