(3,6-dichloro-2-pyridinyl)-(3-ethyl-4-methylpiperazin-1-yl)methanone

C13H17Cl2N3O — CID 63633965

IUPAC(3,6-dichloro-2-pyridinyl)-(3-ethyl-4-methylpiperazin-1-yl)methanone
SMILESCCC1CN(C(=O)c2nc(Cl)ccc2Cl)CCN1C
InChIInChI=1S/C13H17Cl2N3O/c1-3-9-8-18(7-6-17(9)2)13(19)12-10(14)4-5-11(15)16-12/h4-5,9H,3,6-8H2,1-2H3
InChIKeyNBFPYPYANRUAFA-UHFFFAOYSA-N
MW302.20 g/mol
LogP2.55
Rot. Bonds2

About (3,6-dichloro-2-pyridinyl)-(3-ethyl-4-methylpiperazin-1-yl)methanone

(3,6-dichloro-2-pyridinyl)-(3-ethyl-4-methylpiperazin-1-yl)methanone (PubChem CID 63633965) has the molecular formula C13H17Cl2N3O and a molecular weight of 302.20 g/mol. Its IUPAC name is (3,6-dichloro-2-pyridinyl)-(3-ethyl-4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(3,6-dichloro-2-pyridinyl)-(3-ethyl-4-methylpiperazin-1-yl)methanone
PubChem CID63633965
Molecular FormulaC13H17Cl2N3O
Molecular Weight302.20 g/mol
Exact Mass301.07
IUPAC Name(3,6-dichloro-2-pyridinyl)-(3-ethyl-4-methylpiperazin-1-yl)methanone
SMILESCCC1CN(C(=O)c2nc(Cl)ccc2Cl)CCN1C
InChIInChI=1S/C13H17Cl2N3O/c1-3-9-8-18(7-6-17(9)2)13(19)12-10(14)4-5-11(15)16-12/h4-5,9H,3,6-8H2,1-2H3
InChIKeyNBFPYPYANRUAFA-UHFFFAOYSA-N
XLogP2.55
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.20
LogP ≤ 52.55
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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Frequently Asked Questions

What is the IUPAC name of (3,6-dichloro-2-pyridinyl)-(3-ethyl-4-methylpiperazin-1-yl)methanone?
The IUPAC name of (3,6-dichloro-2-pyridinyl)-(3-ethyl-4-methylpiperazin-1-yl)methanone (CID 63633965) is (3,6-dichloro-2-pyridinyl)-(3-ethyl-4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for (3,6-dichloro-2-pyridinyl)-(3-ethyl-4-methylpiperazin-1-yl)methanone?
The canonical SMILES for (3,6-dichloro-2-pyridinyl)-(3-ethyl-4-methylpiperazin-1-yl)methanone is CCC1CN(C(=O)c2nc(Cl)ccc2Cl)CCN1C.
What is the InChIKey of (3,6-dichloro-2-pyridinyl)-(3-ethyl-4-methylpiperazin-1-yl)methanone?
The InChIKey is NBFPYPYANRUAFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2N3O/c1-3-9-8-18(7-6-17(9)2)13(19)12-10(14)4-5-11(15)16-12/h4-5,9H,3,6-8H2,1-2H3.
What are the key properties of (3,6-dichloro-2-pyridinyl)-(3-ethyl-4-methylpiperazin-1-yl)methanone?
(3,6-dichloro-2-pyridinyl)-(3-ethyl-4-methylpiperazin-1-yl)methanone has a molecular weight of 302.20 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,6-dichloro-2-pyridinyl)-(3-ethyl-4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 63633965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).