[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate

C16H18ClN3O3 — CID 24982293

IUPAC[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate
SMILESCC(OC(=O)c1ccc(Cl)nc1)C(=O)NC1(C#N)CCCCC1
InChIInChI=1S/C16H18ClN3O3/c1-11(23-15(22)12-5-6-13(17)19-9-12)14(21)20-16(10-18)7-3-2-4-8-16/h5-6,9,11H,2-4,7-8H2,1H3,(H,20,21)
InChIKeyBWJLVPNFPUKUNN-UHFFFAOYSA-N
MW335.79 g/mol
LogP2.62
Rot. Bonds4

About [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate

[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate (PubChem CID 24982293) has the molecular formula C16H18ClN3O3 and a molecular weight of 335.79 g/mol. Its IUPAC name is [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate
PubChem CID24982293
Molecular FormulaC16H18ClN3O3
Molecular Weight335.79 g/mol
Exact Mass335.10
IUPAC Name[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate
SMILESCC(OC(=O)c1ccc(Cl)nc1)C(=O)NC1(C#N)CCCCC1
InChIInChI=1S/C16H18ClN3O3/c1-11(23-15(22)12-5-6-13(17)19-9-12)14(21)20-16(10-18)7-3-2-4-8-16/h5-6,9,11H,2-4,7-8H2,1H3,(H,20,21)
InChIKeyBWJLVPNFPUKUNN-UHFFFAOYSA-N
XLogP2.62
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.79
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate?
The IUPAC name of [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate (CID 24982293) is [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate.
What is the SMILES notation for [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate?
The canonical SMILES for [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate is CC(OC(=O)c1ccc(Cl)nc1)C(=O)NC1(C#N)CCCCC1.
What is the InChIKey of [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate?
The InChIKey is BWJLVPNFPUKUNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O3/c1-11(23-15(22)12-5-6-13(17)19-9-12)14(21)20-16(10-18)7-3-2-4-8-16/h5-6,9,11H,2-4,7-8H2,1H3,(H,20,21).
What are the key properties of [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate?
[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate has a molecular weight of 335.79 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate is sourced from PubChem (CID 24982293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).