1-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-3-phenylbutan-1-one

C19H21Cl2N3O — CID 87006631

IUPAC1-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-3-phenylbutan-1-one
SMILESCC(CC(=O)N1CCN(c2ncc(Cl)cc2Cl)CC1)c1ccccc1
InChIInChI=1S/C19H21Cl2N3O/c1-14(15-5-3-2-4-6-15)11-18(25)23-7-9-24(10-8-23)19-17(21)12-16(20)13-22-19/h2-6,12-14H,7-11H2,1H3
InChIKeyOMHJQDKLCUXWGA-UHFFFAOYSA-N
MW378.30 g/mol
LogP4.23
Rot. Bonds4

About 1-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-3-phenylbutan-1-one

1-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-3-phenylbutan-1-one (PubChem CID 87006631) has the molecular formula C19H21Cl2N3O and a molecular weight of 378.30 g/mol. Its IUPAC name is 1-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-3-phenylbutan-1-one.

Molecular Properties

Compound Name1-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-3-phenylbutan-1-one
PubChem CID87006631
Molecular FormulaC19H21Cl2N3O
Molecular Weight378.30 g/mol
Exact Mass377.11
IUPAC Name1-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-3-phenylbutan-1-one
SMILESCC(CC(=O)N1CCN(c2ncc(Cl)cc2Cl)CC1)c1ccccc1
InChIInChI=1S/C19H21Cl2N3O/c1-14(15-5-3-2-4-6-15)11-18(25)23-7-9-24(10-8-23)19-17(21)12-16(20)13-22-19/h2-6,12-14H,7-11H2,1H3
InChIKeyOMHJQDKLCUXWGA-UHFFFAOYSA-N
XLogP4.23
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.30
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-1-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]butan-1-one
CID 119844408
N-[3-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-3-oxo-1-phenylpropyl]benzamide
CID 166180006
1-[4-(3-fluoro-2-pyridinyl)piperazin-1-yl]-3-phenylbutan-1-one
CID 84586134
1-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]ethanone
CID 2480749
2-[[2-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]-methylamino]acetic acid
CID 119906280
2-amino-1-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]propan-1-one
CID 119844372
methyl 2-[4-[(3S)-3-phenylbutanoyl]piperazin-1-yl]pyridine-3-carboxylate
CID 97307047
4-(3,5-dichloro-2-pyridinyl)-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide
CID 10200562
2-amino-1-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-2-phenylpropan-1-one;dihydrochloride
CID 120595187
(3S)-1-(azepan-1-yl)-3-phenylbutan-1-one
CID 2164015
1-[4-(3,5-dichloro-2-pyridinyl)-1,4-diazepan-1-yl]ethanone
CID 166604874
2-(4-aminophenyl)-1-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]ethanone;dihydrochloride
CID 119844349

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-3-phenylbutan-1-one?
The IUPAC name of 1-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-3-phenylbutan-1-one (CID 87006631) is 1-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-3-phenylbutan-1-one.
What is the SMILES notation for 1-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-3-phenylbutan-1-one?
The canonical SMILES for 1-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-3-phenylbutan-1-one is CC(CC(=O)N1CCN(c2ncc(Cl)cc2Cl)CC1)c1ccccc1.
What is the InChIKey of 1-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-3-phenylbutan-1-one?
The InChIKey is OMHJQDKLCUXWGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2N3O/c1-14(15-5-3-2-4-6-15)11-18(25)23-7-9-24(10-8-23)19-17(21)12-16(20)13-22-19/h2-6,12-14H,7-11H2,1H3.
What are the key properties of 1-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-3-phenylbutan-1-one?
1-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-3-phenylbutan-1-one has a molecular weight of 378.30 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-3-phenylbutan-1-one is sourced from PubChem (CID 87006631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).