(2,6-dichloro-4-pyridinyl)-[4-(3-methylbutyl)piperazin-1-yl]methanone

C15H21Cl2N3O — CID 61053042

IUPAC(2,6-dichloro-4-pyridinyl)-[4-(3-methylbutyl)piperazin-1-yl]methanone
SMILESCC(C)CCN1CCN(C(=O)c2cc(Cl)nc(Cl)c2)CC1
InChIInChI=1S/C15H21Cl2N3O/c1-11(2)3-4-19-5-7-20(8-6-19)15(21)12-9-13(16)18-14(17)10-12/h9-11H,3-8H2,1-2H3
InChIKeyIUSZIMMUYKZKML-UHFFFAOYSA-N
MW330.26 g/mol
LogP3.19
Rot. Bonds4

About (2,6-dichloro-4-pyridinyl)-[4-(3-methylbutyl)piperazin-1-yl]methanone

(2,6-dichloro-4-pyridinyl)-[4-(3-methylbutyl)piperazin-1-yl]methanone (PubChem CID 61053042) has the molecular formula C15H21Cl2N3O and a molecular weight of 330.26 g/mol. Its IUPAC name is (2,6-dichloro-4-pyridinyl)-[4-(3-methylbutyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2,6-dichloro-4-pyridinyl)-[4-(3-methylbutyl)piperazin-1-yl]methanone
PubChem CID61053042
Molecular FormulaC15H21Cl2N3O
Molecular Weight330.26 g/mol
Exact Mass329.11
IUPAC Name(2,6-dichloro-4-pyridinyl)-[4-(3-methylbutyl)piperazin-1-yl]methanone
SMILESCC(C)CCN1CCN(C(=O)c2cc(Cl)nc(Cl)c2)CC1
InChIInChI=1S/C15H21Cl2N3O/c1-11(2)3-4-19-5-7-20(8-6-19)15(21)12-9-13(16)18-14(17)10-12/h9-11H,3-8H2,1-2H3
InChIKeyIUSZIMMUYKZKML-UHFFFAOYSA-N
XLogP3.19
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.26
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(6-chloro-2-pyridinyl)-[4-(3-methylbutyl)piperazin-1-yl]methanone
CID 62233300
(6-chloropyridazin-3-yl)-[4-(3-methylbutyl)piperazin-1-yl]methanone
CID 61053224
4-(2,6-dichloropyridine-4-carbonyl)-N-ethylpiperazine-1-carboxamide
CID 60716823
(2-amino-6-chloro-4-pyridinyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 107226309
(2-chloro-6-propan-2-yl-4-pyridinyl)-pyrrolidin-1-ylmethanone
CID 113379656
(2-amino-6-chloro-4-pyridinyl)-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methanone
CID 63656588
ethane;1-[4-(3-methylbutyl)piperazin-1-yl]ethanone
CID 155574433
[4-(2,6-dichloropyridine-4-carbonyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
CID 78878529
(2,6-dichloro-4-pyridinyl)-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 106313612
(2,6-dichloro-4-pyridinyl)-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 115768420
(2,6-dichloro-4-pyridinyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 78768431
2-chloro-1-[4-(3-methylbutyl)piperazin-1-yl]ethanone
CID 60808366

Frequently Asked Questions

What is the IUPAC name of (2,6-dichloro-4-pyridinyl)-[4-(3-methylbutyl)piperazin-1-yl]methanone?
The IUPAC name of (2,6-dichloro-4-pyridinyl)-[4-(3-methylbutyl)piperazin-1-yl]methanone (CID 61053042) is (2,6-dichloro-4-pyridinyl)-[4-(3-methylbutyl)piperazin-1-yl]methanone.
What is the SMILES notation for (2,6-dichloro-4-pyridinyl)-[4-(3-methylbutyl)piperazin-1-yl]methanone?
The canonical SMILES for (2,6-dichloro-4-pyridinyl)-[4-(3-methylbutyl)piperazin-1-yl]methanone is CC(C)CCN1CCN(C(=O)c2cc(Cl)nc(Cl)c2)CC1.
What is the InChIKey of (2,6-dichloro-4-pyridinyl)-[4-(3-methylbutyl)piperazin-1-yl]methanone?
The InChIKey is IUSZIMMUYKZKML-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21Cl2N3O/c1-11(2)3-4-19-5-7-20(8-6-19)15(21)12-9-13(16)18-14(17)10-12/h9-11H,3-8H2,1-2H3.
What are the key properties of (2,6-dichloro-4-pyridinyl)-[4-(3-methylbutyl)piperazin-1-yl]methanone?
(2,6-dichloro-4-pyridinyl)-[4-(3-methylbutyl)piperazin-1-yl]methanone has a molecular weight of 330.26 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dichloro-4-pyridinyl)-[4-(3-methylbutyl)piperazin-1-yl]methanone is sourced from PubChem (CID 61053042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).