3-(chloromethyl)-6-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyridin-2-one

C17H20ClN3O — CID 21404587

IUPAC3-(chloromethyl)-6-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyridin-2-one
SMILESCN1CCN(c2ccc(-c3ccc(CCl)c(=O)[nH]3)cc2)CC1
InChIInChI=1S/C17H20ClN3O/c1-20-8-10-21(11-9-20)15-5-2-13(3-6-15)16-7-4-14(12-18)17(22)19-16/h2-7H,8-12H2,1H3,(H,19,22)
InChIKeySYOAEOSVLJNKLP-UHFFFAOYSA-N
MW317.82 g/mol
LogP2.53
Rot. Bonds3

About 3-(chloromethyl)-6-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyridin-2-one

3-(chloromethyl)-6-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyridin-2-one (PubChem CID 21404587) has the molecular formula C17H20ClN3O and a molecular weight of 317.82 g/mol. Its IUPAC name is 3-(chloromethyl)-6-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name3-(chloromethyl)-6-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyridin-2-one
PubChem CID21404587
Molecular FormulaC17H20ClN3O
Molecular Weight317.82 g/mol
Exact Mass317.13
IUPAC Name3-(chloromethyl)-6-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyridin-2-one
SMILESCN1CCN(c2ccc(-c3ccc(CCl)c(=O)[nH]3)cc2)CC1
InChIInChI=1S/C17H20ClN3O/c1-20-8-10-21(11-9-20)15-5-2-13(3-6-15)16-7-4-14(12-18)17(22)19-16/h2-7H,8-12H2,1H3,(H,19,22)
InChIKeySYOAEOSVLJNKLP-UHFFFAOYSA-N
XLogP2.53
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.82
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-6-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyridin-2-one?
The IUPAC name of 3-(chloromethyl)-6-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyridin-2-one (CID 21404587) is 3-(chloromethyl)-6-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyridin-2-one.
What is the SMILES notation for 3-(chloromethyl)-6-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyridin-2-one?
The canonical SMILES for 3-(chloromethyl)-6-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyridin-2-one is CN1CCN(c2ccc(-c3ccc(CCl)c(=O)[nH]3)cc2)CC1.
What is the InChIKey of 3-(chloromethyl)-6-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyridin-2-one?
The InChIKey is SYOAEOSVLJNKLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O/c1-20-8-10-21(11-9-20)15-5-2-13(3-6-15)16-7-4-14(12-18)17(22)19-16/h2-7H,8-12H2,1H3,(H,19,22).
What are the key properties of 3-(chloromethyl)-6-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyridin-2-one?
3-(chloromethyl)-6-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyridin-2-one has a molecular weight of 317.82 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-6-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyridin-2-one is sourced from PubChem (CID 21404587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).