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

C18H32N2O2 — CID 104954093

IUPACtert-butyl 4-[[(4-methylcyclohexyl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC1CCC(NCC2=CCN(C(=O)OC(C)(C)C)CC2)CC1
InChIInChI=1S/C18H32N2O2/c1-14-5-7-16(8-6-14)19-13-15-9-11-20(12-10-15)17(21)22-18(2,3)4/h9,14,16,19H,5-8,10-13H2,1-4H3
InChIKeyCUFATYNEWRGZMJ-UHFFFAOYSA-N
MW308.47 g/mol
LogP3.72
Rot. Bonds3

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

tert-butyl 4-[[(4-methylcyclohexyl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 104954093) has the molecular formula C18H32N2O2 and a molecular weight of 308.47 g/mol. Its IUPAC name is tert-butyl 4-[[(4-methylcyclohexyl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[(4-methylcyclohexyl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID104954093
Molecular FormulaC18H32N2O2
Molecular Weight308.47 g/mol
Exact Mass308.25
IUPAC Nametert-butyl 4-[[(4-methylcyclohexyl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC1CCC(NCC2=CCN(C(=O)OC(C)(C)C)CC2)CC1
InChIInChI=1S/C18H32N2O2/c1-14-5-7-16(8-6-14)19-13-15-9-11-20(12-10-15)17(21)22-18(2,3)4/h9,14,16,19H,5-8,10-13H2,1-4H3
InChIKeyCUFATYNEWRGZMJ-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-[[(4-methylcyclohexyl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[(4-methylcyclohexyl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 104954093) is tert-butyl 4-[[(4-methylcyclohexyl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[(4-methylcyclohexyl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[(4-methylcyclohexyl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC1CCC(NCC2=CCN(C(=O)OC(C)(C)C)CC2)CC1.
What is the InChIKey of tert-butyl 4-[[(4-methylcyclohexyl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is CUFATYNEWRGZMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2O2/c1-14-5-7-16(8-6-14)19-13-15-9-11-20(12-10-15)17(21)22-18(2,3)4/h9,14,16,19H,5-8,10-13H2,1-4H3.
What are the key properties of tert-butyl 4-[[(4-methylcyclohexyl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[[(4-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-[[(4-methylcyclohexyl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 104954093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).