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Tert-butyl 4-[[(3-methylcyclohexyl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C18H32N2O2 — CID 104954125

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACtert-butyl 4-[[(3-methylcyclohexyl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC1CCCC(NCC2=CCN(C(=O)OC(C)(C)C)CC2)C1
InChIInChI=1S/C18H32N2O2/c1-14-6-5-7-16(12-14)19-13-15-8-10-20(11-9-15)17(21)22-18(2,3)4/h8,14,16,19H,5-7,9-13H2,1-4H3
InChIKeyANXDSRGYESIPOD-UHFFFAOYSA-N
MW308.47 g/mol
LogP3.72
Rot. Bonds3

About Tert-butyl 4-[[(3-methylcyclohexyl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate

Tert-butyl 4-[[(3-methylcyclohexyl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 104954125) has the molecular formula C18H32N2O2 and a molecular weight of 308.47 g/mol. Its IUPAC name is tert-butyl 4-[[(3-methylcyclohexyl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound NameTert-butyl 4-[[(3-methylcyclohexyl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID104954125
Molecular FormulaC18H32N2O2
Molecular Weight308.47 g/mol
Exact Mass308.25
IUPAC Nametert-butyl 4-[[(3-methylcyclohexyl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC1CCCC(NCC2=CCN(C(=O)OC(C)(C)C)CC2)C1
InChIInChI=1S/C18H32N2O2/c1-14-6-5-7-16(12-14)19-13-15-8-10-20(11-9-15)17(21)22-18(2,3)4/h8,14,16,19H,5-7,9-13H2,1-4H3
InChIKeyANXDSRGYESIPOD-UHFFFAOYSA-N
XLogP3.72
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.47
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of Tert-butyl 4-[[(3-methylcyclohexyl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of Tert-butyl 4-[[(3-methylcyclohexyl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 104954125) is tert-butyl 4-[[(3-methylcyclohexyl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for Tert-butyl 4-[[(3-methylcyclohexyl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for Tert-butyl 4-[[(3-methylcyclohexyl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC1CCCC(NCC2=CCN(C(=O)OC(C)(C)C)CC2)C1.
What is the InChIKey of Tert-butyl 4-[[(3-methylcyclohexyl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is ANXDSRGYESIPOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2O2/c1-14-6-5-7-16(12-14)19-13-15-8-10-20(11-9-15)17(21)22-18(2,3)4/h8,14,16,19H,5-7,9-13H2,1-4H3.
What are the key properties of Tert-butyl 4-[[(3-methylcyclohexyl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
Tert-butyl 4-[[(3-methylcyclohexyl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 308.47 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for Tert-butyl 4-[[(3-methylcyclohexyl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 104954125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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