(4-butan-2-ylpiperazin-1-yl)-(2,6-dichloro-3-pyridinyl)methanone

C14H19Cl2N3O — CID 106993762

IUPAC(4-butan-2-ylpiperazin-1-yl)-(2,6-dichloro-3-pyridinyl)methanone
SMILESCCC(C)N1CCN(C(=O)c2ccc(Cl)nc2Cl)CC1
InChIInChI=1S/C14H19Cl2N3O/c1-3-10(2)18-6-8-19(9-7-18)14(20)11-4-5-12(15)17-13(11)16/h4-5,10H,3,6-9H2,1-2H3
InChIKeyDTZBCAZAJSUZPT-UHFFFAOYSA-N
MW316.23 g/mol
LogP2.94
Rot. Bonds3

About (4-butan-2-ylpiperazin-1-yl)-(2,6-dichloro-3-pyridinyl)methanone

(4-butan-2-ylpiperazin-1-yl)-(2,6-dichloro-3-pyridinyl)methanone (PubChem CID 106993762) has the molecular formula C14H19Cl2N3O and a molecular weight of 316.23 g/mol. Its IUPAC name is (4-butan-2-ylpiperazin-1-yl)-(2,6-dichloro-3-pyridinyl)methanone.

Molecular Properties

Compound Name(4-butan-2-ylpiperazin-1-yl)-(2,6-dichloro-3-pyridinyl)methanone
PubChem CID106993762
Molecular FormulaC14H19Cl2N3O
Molecular Weight316.23 g/mol
Exact Mass315.09
IUPAC Name(4-butan-2-ylpiperazin-1-yl)-(2,6-dichloro-3-pyridinyl)methanone
SMILESCCC(C)N1CCN(C(=O)c2ccc(Cl)nc2Cl)CC1
InChIInChI=1S/C14H19Cl2N3O/c1-3-10(2)18-6-8-19(9-7-18)14(20)11-4-5-12(15)17-13(11)16/h4-5,10H,3,6-9H2,1-2H3
InChIKeyDTZBCAZAJSUZPT-UHFFFAOYSA-N
XLogP2.94
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.23
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4-butan-2-ylpiperazin-1-yl)-(2,6-dichloro-3-pyridinyl)methanone with MolForge

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Related Compounds

(4-butan-2-ylpiperazin-1-yl)-(6-chloro-3-pyridinyl)methanone
CID 62776003
(4-butan-2-ylpiperazin-1-yl)-(2,3-dihydroxyphenyl)methanone
CID 114344300
(2,6-dichloro-3-pyridinyl)-(4,4-diethylpiperidin-1-yl)methanone
CID 106993810
4-(2,6-dichloropyridine-3-carbonyl)-N,N-diethylpiperazine-1-sulfonamide
CID 47078827
(4-cyclopropylpiperazin-1-yl)-(2,6-dichloro-3-pyridinyl)methanone
CID 106993357
(4-butan-2-ylpiperazin-1-yl)-(3-fluoro-4-pyridinyl)methanone
CID 105066571
(4-amino-2-fluorophenyl)-(4-butan-2-ylpiperazin-1-yl)methanone
CID 62774588
(3-amino-4-pyridinyl)-(4-butan-2-ylpiperazin-1-yl)methanone
CID 105069851
(4-bromo-2-sulfanylphenyl)-(4-butan-2-ylpiperazin-1-yl)methanone
CID 107028586
(2,6-dichloro-3-pyridinyl)-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]methanone
CID 106993356
(5-bromo-2-hydroxyphenyl)-(4-butan-2-ylpiperazin-1-yl)methanone
CID 107729738
(2,6-dichloro-3-pyridinyl)-(4-methylazepan-1-yl)methanone
CID 113228669

Frequently Asked Questions

What is the IUPAC name of (4-butan-2-ylpiperazin-1-yl)-(2,6-dichloro-3-pyridinyl)methanone?
The IUPAC name of (4-butan-2-ylpiperazin-1-yl)-(2,6-dichloro-3-pyridinyl)methanone (CID 106993762) is (4-butan-2-ylpiperazin-1-yl)-(2,6-dichloro-3-pyridinyl)methanone.
What is the SMILES notation for (4-butan-2-ylpiperazin-1-yl)-(2,6-dichloro-3-pyridinyl)methanone?
The canonical SMILES for (4-butan-2-ylpiperazin-1-yl)-(2,6-dichloro-3-pyridinyl)methanone is CCC(C)N1CCN(C(=O)c2ccc(Cl)nc2Cl)CC1.
What is the InChIKey of (4-butan-2-ylpiperazin-1-yl)-(2,6-dichloro-3-pyridinyl)methanone?
The InChIKey is DTZBCAZAJSUZPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Cl2N3O/c1-3-10(2)18-6-8-19(9-7-18)14(20)11-4-5-12(15)17-13(11)16/h4-5,10H,3,6-9H2,1-2H3.
What are the key properties of (4-butan-2-ylpiperazin-1-yl)-(2,6-dichloro-3-pyridinyl)methanone?
(4-butan-2-ylpiperazin-1-yl)-(2,6-dichloro-3-pyridinyl)methanone has a molecular weight of 316.23 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butan-2-ylpiperazin-1-yl)-(2,6-dichloro-3-pyridinyl)methanone is sourced from PubChem (CID 106993762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).