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

C15H22ClN3O — CID 62233300

IUPAC(6-chloro-2-pyridinyl)-[4-(3-methylbutyl)piperazin-1-yl]methanone
SMILESCC(C)CCN1CCN(C(=O)c2cccc(Cl)n2)CC1
InChIInChI=1S/C15H22ClN3O/c1-12(2)6-7-18-8-10-19(11-9-18)15(20)13-4-3-5-14(16)17-13/h3-5,12H,6-11H2,1-2H3
InChIKeyPBJFCEAGSNXLBM-UHFFFAOYSA-N
MW295.81 g/mol
LogP2.54
Rot. Bonds4

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

(6-chloro-2-pyridinyl)-[4-(3-methylbutyl)piperazin-1-yl]methanone (PubChem CID 62233300) has the molecular formula C15H22ClN3O and a molecular weight of 295.81 g/mol. Its IUPAC name is (6-chloro-2-pyridinyl)-[4-(3-methylbutyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(6-chloro-2-pyridinyl)-[4-(3-methylbutyl)piperazin-1-yl]methanone
PubChem CID62233300
Molecular FormulaC15H22ClN3O
Molecular Weight295.81 g/mol
Exact Mass295.15
IUPAC Name(6-chloro-2-pyridinyl)-[4-(3-methylbutyl)piperazin-1-yl]methanone
SMILESCC(C)CCN1CCN(C(=O)c2cccc(Cl)n2)CC1
InChIInChI=1S/C15H22ClN3O/c1-12(2)6-7-18-8-10-19(11-9-18)15(20)13-4-3-5-14(16)17-13/h3-5,12H,6-11H2,1-2H3
InChIKeyPBJFCEAGSNXLBM-UHFFFAOYSA-N
XLogP2.54
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.81
LogP ≤ 52.54
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-chloropyridazin-3-yl)-[4-(3-methylbutyl)piperazin-1-yl]methanone
CID 61053224
(6-chloro-2-pyridinyl)-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methanone
CID 63656995
(2,6-dichloro-4-pyridinyl)-[4-(3-methylbutyl)piperazin-1-yl]methanone
CID 61053042
(2,6-dimethoxyphenyl)-[4-(3-methylbutyl)piperazin-1-yl]methanone
CID 113074998
(6-chloro-2-pyridinyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 112624904
(6-chloro-2-pyridinyl)-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone
CID 62232904
(4-methylpiperazin-1-yl)-[6-(2-methylpropyl)-2-pyridinyl]methanone
CID 178019569
(6-chloro-2-pyridinyl)-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone
CID 62234566
6-chloro-N,N-bis(3-methylbutyl)pyridine-2-carboxamide
CID 62234181
(6-chloro-2-pyridinyl)-(3-propylpyrrolidin-1-yl)methanone
CID 112695912
(6-amino-2-pyridinyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 62239740
[4-(2-hydroxyethyl)piperazin-1-yl]-(6-methoxy-2-pyridinyl)methanone
CID 84581420

Frequently Asked Questions

What is the IUPAC name of (6-chloro-2-pyridinyl)-[4-(3-methylbutyl)piperazin-1-yl]methanone?
The IUPAC name of (6-chloro-2-pyridinyl)-[4-(3-methylbutyl)piperazin-1-yl]methanone (CID 62233300) is (6-chloro-2-pyridinyl)-[4-(3-methylbutyl)piperazin-1-yl]methanone.
What is the SMILES notation for (6-chloro-2-pyridinyl)-[4-(3-methylbutyl)piperazin-1-yl]methanone?
The canonical SMILES for (6-chloro-2-pyridinyl)-[4-(3-methylbutyl)piperazin-1-yl]methanone is CC(C)CCN1CCN(C(=O)c2cccc(Cl)n2)CC1.
What is the InChIKey of (6-chloro-2-pyridinyl)-[4-(3-methylbutyl)piperazin-1-yl]methanone?
The InChIKey is PBJFCEAGSNXLBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN3O/c1-12(2)6-7-18-8-10-19(11-9-18)15(20)13-4-3-5-14(16)17-13/h3-5,12H,6-11H2,1-2H3.
What are the key properties of (6-chloro-2-pyridinyl)-[4-(3-methylbutyl)piperazin-1-yl]methanone?
(6-chloro-2-pyridinyl)-[4-(3-methylbutyl)piperazin-1-yl]methanone has a molecular weight of 295.81 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-2-pyridinyl)-[4-(3-methylbutyl)piperazin-1-yl]methanone is sourced from PubChem (CID 62233300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).