6-chloro-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methylpyridine-3-carboxamide

C17H18ClN3O2 — CID 4802036

IUPAC6-chloro-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methylpyridine-3-carboxamide
SMILESCc1ccc(C)c(NC(=O)CN(C)C(=O)c2ccc(Cl)nc2)c1
InChIInChI=1S/C17H18ClN3O2/c1-11-4-5-12(2)14(8-11)20-16(22)10-21(3)17(23)13-6-7-15(18)19-9-13/h4-9H,10H2,1-3H3,(H,20,22)
InChIKeyYUUOMZAWVUGNLE-UHFFFAOYSA-N
MW331.80 g/mol
LogP3.06
Rot. Bonds4

About 6-chloro-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methylpyridine-3-carboxamide

6-chloro-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methylpyridine-3-carboxamide (PubChem CID 4802036) has the molecular formula C17H18ClN3O2 and a molecular weight of 331.80 g/mol. Its IUPAC name is 6-chloro-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methylpyridine-3-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methylpyridine-3-carboxamide
PubChem CID4802036
Molecular FormulaC17H18ClN3O2
Molecular Weight331.80 g/mol
Exact Mass331.11
IUPAC Name6-chloro-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methylpyridine-3-carboxamide
SMILESCc1ccc(C)c(NC(=O)CN(C)C(=O)c2ccc(Cl)nc2)c1
InChIInChI=1S/C17H18ClN3O2/c1-11-4-5-12(2)14(8-11)20-16(22)10-21(3)17(23)13-6-7-15(18)19-9-13/h4-9H,10H2,1-3H3,(H,20,22)
InChIKeyYUUOMZAWVUGNLE-UHFFFAOYSA-N
XLogP3.06
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 53.06
H-Bond Donors ≤ 51
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 6-chloro-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methylpyridine-3-carboxamide?
The IUPAC name of 6-chloro-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methylpyridine-3-carboxamide (CID 4802036) is 6-chloro-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methylpyridine-3-carboxamide.
What is the SMILES notation for 6-chloro-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methylpyridine-3-carboxamide?
The canonical SMILES for 6-chloro-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methylpyridine-3-carboxamide is Cc1ccc(C)c(NC(=O)CN(C)C(=O)c2ccc(Cl)nc2)c1.
What is the InChIKey of 6-chloro-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methylpyridine-3-carboxamide?
The InChIKey is YUUOMZAWVUGNLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O2/c1-11-4-5-12(2)14(8-11)20-16(22)10-21(3)17(23)13-6-7-15(18)19-9-13/h4-9H,10H2,1-3H3,(H,20,22).
What are the key properties of 6-chloro-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methylpyridine-3-carboxamide?
6-chloro-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methylpyridine-3-carboxamide has a molecular weight of 331.80 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methylpyridine-3-carboxamide is sourced from PubChem (CID 4802036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).