[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate

C16H21ClN2O3 — CID 3973740

IUPAC[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
SMILESCC1CCCC(NC(=O)COC(=O)c2ccc(Cl)nc2)C1C
InChIInChI=1S/C16H21ClN2O3/c1-10-4-3-5-13(11(10)2)19-15(20)9-22-16(21)12-6-7-14(17)18-8-12/h6-8,10-11,13H,3-5,9H2,1-2H3,(H,19,20)
InChIKeyWALAIACBLRXHMO-UHFFFAOYSA-N
MW324.81 g/mol
LogP2.83
Rot. Bonds4

About [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate

[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate (PubChem CID 3973740) has the molecular formula C16H21ClN2O3 and a molecular weight of 324.81 g/mol. Its IUPAC name is [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
PubChem CID3973740
Molecular FormulaC16H21ClN2O3
Molecular Weight324.81 g/mol
Exact Mass324.12
IUPAC Name[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
SMILESCC1CCCC(NC(=O)COC(=O)c2ccc(Cl)nc2)C1C
InChIInChI=1S/C16H21ClN2O3/c1-10-4-3-5-13(11(10)2)19-15(20)9-22-16(21)12-6-7-14(17)18-8-12/h6-8,10-11,13H,3-5,9H2,1-2H3,(H,19,20)
InChIKeyWALAIACBLRXHMO-UHFFFAOYSA-N
XLogP2.83
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.81
LogP ≤ 52.83
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-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate?
The IUPAC name of [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate (CID 3973740) is [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate.
What is the SMILES notation for [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate?
The canonical SMILES for [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate is CC1CCCC(NC(=O)COC(=O)c2ccc(Cl)nc2)C1C.
What is the InChIKey of [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate?
The InChIKey is WALAIACBLRXHMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O3/c1-10-4-3-5-13(11(10)2)19-15(20)9-22-16(21)12-6-7-14(17)18-8-12/h6-8,10-11,13H,3-5,9H2,1-2H3,(H,19,20).
What are the key properties of [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate?
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate has a molecular weight of 324.81 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate is sourced from PubChem (CID 3973740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).