[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate

C16H15ClN2O3 — CID 2417572

IUPAC[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
SMILESCc1ccc(CNC(=O)COC(=O)c2cccnc2Cl)cc1
InChIInChI=1S/C16H15ClN2O3/c1-11-4-6-12(7-5-11)9-19-14(20)10-22-16(21)13-3-2-8-18-15(13)17/h2-8H,9-10H2,1H3,(H,19,20)
InChIKeyGDVRDHPFPCNOMM-UHFFFAOYSA-N
MW318.76 g/mol
LogP2.52
Rot. Bonds5

About [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate

[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate (PubChem CID 2417572) has the molecular formula C16H15ClN2O3 and a molecular weight of 318.76 g/mol. Its IUPAC name is [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
PubChem CID2417572
Molecular FormulaC16H15ClN2O3
Molecular Weight318.76 g/mol
Exact Mass318.08
IUPAC Name[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
SMILESCc1ccc(CNC(=O)COC(=O)c2cccnc2Cl)cc1
InChIInChI=1S/C16H15ClN2O3/c1-11-4-6-12(7-5-11)9-19-14(20)10-22-16(21)13-3-2-8-18-15(13)17/h2-8H,9-10H2,1H3,(H,19,20)
InChIKeyGDVRDHPFPCNOMM-UHFFFAOYSA-N
XLogP2.52
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.76
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate?
The IUPAC name of [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate (CID 2417572) is [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate.
What is the SMILES notation for [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate?
The canonical SMILES for [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate is Cc1ccc(CNC(=O)COC(=O)c2cccnc2Cl)cc1.
What is the InChIKey of [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate?
The InChIKey is GDVRDHPFPCNOMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O3/c1-11-4-6-12(7-5-11)9-19-14(20)10-22-16(21)13-3-2-8-18-15(13)17/h2-8H,9-10H2,1H3,(H,19,20).
What are the key properties of [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate?
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate has a molecular weight of 318.76 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate is sourced from PubChem (CID 2417572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).