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

C19H34N2O2 — CID 104954182

IUPACtert-butyl 4-[[(3-ethylcyclohexyl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCCC1CCCC(NCC2=CCN(C(=O)OC(C)(C)C)CC2)C1
InChIInChI=1S/C19H34N2O2/c1-5-15-7-6-8-17(13-15)20-14-16-9-11-21(12-10-16)18(22)23-19(2,3)4/h9,15,17,20H,5-8,10-14H2,1-4H3
InChIKeyFRBYKOBVCZZYRT-UHFFFAOYSA-N
MW322.49 g/mol
LogP4.11
Rot. Bonds4

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

tert-butyl 4-[[(3-ethylcyclohexyl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 104954182) has the molecular formula C19H34N2O2 and a molecular weight of 322.49 g/mol. Its IUPAC name is tert-butyl 4-[[(3-ethylcyclohexyl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[(3-ethylcyclohexyl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID104954182
Molecular FormulaC19H34N2O2
Molecular Weight322.49 g/mol
Exact Mass322.26
IUPAC Nametert-butyl 4-[[(3-ethylcyclohexyl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCCC1CCCC(NCC2=CCN(C(=O)OC(C)(C)C)CC2)C1
InChIInChI=1S/C19H34N2O2/c1-5-15-7-6-8-17(13-15)20-14-16-9-11-21(12-10-16)18(22)23-19(2,3)4/h9,15,17,20H,5-8,10-14H2,1-4H3
InChIKeyFRBYKOBVCZZYRT-UHFFFAOYSA-N
XLogP4.11
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.49
LogP ≤ 54.11
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-ethylcyclohexyl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[(3-ethylcyclohexyl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 104954182) is tert-butyl 4-[[(3-ethylcyclohexyl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[(3-ethylcyclohexyl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[(3-ethylcyclohexyl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate is CCC1CCCC(NCC2=CCN(C(=O)OC(C)(C)C)CC2)C1.
What is the InChIKey of tert-butyl 4-[[(3-ethylcyclohexyl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is FRBYKOBVCZZYRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N2O2/c1-5-15-7-6-8-17(13-15)20-14-16-9-11-21(12-10-16)18(22)23-19(2,3)4/h9,15,17,20H,5-8,10-14H2,1-4H3.
What are the key properties of tert-butyl 4-[[(3-ethylcyclohexyl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[[(3-ethylcyclohexyl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 322.49 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(3-ethylcyclohexyl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 104954182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).