4-(2,4-dichlorophenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one

C19H21Cl2N3O2 — CID 120732685

IUPAC4-(2,4-dichlorophenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one
SMILESO=C(CCCOc1ccc(Cl)cc1Cl)N1CCNCC1c1cccnc1
InChIInChI=1S/C19H21Cl2N3O2/c20-15-5-6-18(16(21)11-15)26-10-2-4-19(25)24-9-8-23-13-17(24)14-3-1-7-22-12-14/h1,3,5-7,11-12,17,23H,2,4,8-10,13H2
InChIKeyQALIFKXDIGECKH-UHFFFAOYSA-N
MW394.30 g/mol
LogP3.72
Rot. Bonds6

About 4-(2,4-dichlorophenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one

4-(2,4-dichlorophenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one (PubChem CID 120732685) has the molecular formula C19H21Cl2N3O2 and a molecular weight of 394.30 g/mol. Its IUPAC name is 4-(2,4-dichlorophenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one.

Molecular Properties

Compound Name4-(2,4-dichlorophenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one
PubChem CID120732685
Molecular FormulaC19H21Cl2N3O2
Molecular Weight394.30 g/mol
Exact Mass393.10
IUPAC Name4-(2,4-dichlorophenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one
SMILESO=C(CCCOc1ccc(Cl)cc1Cl)N1CCNCC1c1cccnc1
InChIInChI=1S/C19H21Cl2N3O2/c20-15-5-6-18(16(21)11-15)26-10-2-4-19(25)24-9-8-23-13-17(24)14-3-1-7-22-12-14/h1,3,5-7,11-12,17,23H,2,4,8-10,13H2
InChIKeyQALIFKXDIGECKH-UHFFFAOYSA-N
XLogP3.72
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.30
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chlorophenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one
CID 120730564
4-(3-fluorophenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one
CID 120731482
4-(3,4-dichlorophenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one
CID 120730016
3-(2-fluorophenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one
CID 120731728
3-(4-chlorophenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one
CID 120732059
3-(3-chloro-4-methoxyphenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one
CID 120732081
2-(4-chlorophenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone;hydrochloride
CID 120731259
4-(3,4-difluorophenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one;hydrochloride
CID 120728910
2-(3,4-dichlorophenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone;hydrochloride
CID 120732560
3-(2-phenylphenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one;hydrochloride
CID 120732026
4-cyclohexyl-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one
CID 120729739
2-(5-chloroquinolin-8-yl)oxy-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone;dihydrochloride
CID 120730839

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichlorophenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one?
The IUPAC name of 4-(2,4-dichlorophenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one (CID 120732685) is 4-(2,4-dichlorophenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one.
What is the SMILES notation for 4-(2,4-dichlorophenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one?
The canonical SMILES for 4-(2,4-dichlorophenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one is O=C(CCCOc1ccc(Cl)cc1Cl)N1CCNCC1c1cccnc1.
What is the InChIKey of 4-(2,4-dichlorophenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one?
The InChIKey is QALIFKXDIGECKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2N3O2/c20-15-5-6-18(16(21)11-15)26-10-2-4-19(25)24-9-8-23-13-17(24)14-3-1-7-22-12-14/h1,3,5-7,11-12,17,23H,2,4,8-10,13H2.
What are the key properties of 4-(2,4-dichlorophenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one?
4-(2,4-dichlorophenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one has a molecular weight of 394.30 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dichlorophenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one is sourced from PubChem (CID 120732685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).