[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate

C16H20Cl2N2O3 — CID 25162540

IUPAC[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate
SMILESCC(OC(=O)c1nc(Cl)ccc1Cl)C(=O)NC1CCCCC1C
InChIInChI=1S/C16H20Cl2N2O3/c1-9-5-3-4-6-12(9)19-15(21)10(2)23-16(22)14-11(17)7-8-13(18)20-14/h7-10,12H,3-6H2,1-2H3,(H,19,21)
InChIKeyFKHDQJUUJLDAQN-UHFFFAOYSA-N
MW359.25 g/mol
LogP3.63
Rot. Bonds4

About [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate

[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate (PubChem CID 25162540) has the molecular formula C16H20Cl2N2O3 and a molecular weight of 359.25 g/mol. Its IUPAC name is [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate.

Molecular Properties

Compound Name[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate
PubChem CID25162540
Molecular FormulaC16H20Cl2N2O3
Molecular Weight359.25 g/mol
Exact Mass358.09
IUPAC Name[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate
SMILESCC(OC(=O)c1nc(Cl)ccc1Cl)C(=O)NC1CCCCC1C
InChIInChI=1S/C16H20Cl2N2O3/c1-9-5-3-4-6-12(9)19-15(21)10(2)23-16(22)14-11(17)7-8-13(18)20-14/h7-10,12H,3-6H2,1-2H3,(H,19,21)
InChIKeyFKHDQJUUJLDAQN-UHFFFAOYSA-N
XLogP3.63
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.25
LogP ≤ 53.63
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 [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate?
The IUPAC name of [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate (CID 25162540) is [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate.
What is the SMILES notation for [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate?
The canonical SMILES for [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate is CC(OC(=O)c1nc(Cl)ccc1Cl)C(=O)NC1CCCCC1C.
What is the InChIKey of [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate?
The InChIKey is FKHDQJUUJLDAQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20Cl2N2O3/c1-9-5-3-4-6-12(9)19-15(21)10(2)23-16(22)14-11(17)7-8-13(18)20-14/h7-10,12H,3-6H2,1-2H3,(H,19,21).
What are the key properties of [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate?
[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate has a molecular weight of 359.25 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate is sourced from PubChem (CID 25162540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).