tert-butyl 4-[(1-ethylpiperidin-4-yl)methylamino]azepane-1-carboxylate

C19H37N3O2 — CID 113361554

IUPACtert-butyl 4-[(1-ethylpiperidin-4-yl)methylamino]azepane-1-carboxylate
SMILESCCN1CCC(CNC2CCCN(C(=O)OC(C)(C)C)CC2)CC1
InChIInChI=1S/C19H37N3O2/c1-5-21-12-8-16(9-13-21)15-20-17-7-6-11-22(14-10-17)18(23)24-19(2,3)4/h16-17,20H,5-15H2,1-4H3
InChIKeyLMWZPWSBZNEHHA-UHFFFAOYSA-N
MW339.52 g/mol
LogP3.10
Rot. Bonds4

About tert-butyl 4-[(1-ethylpiperidin-4-yl)methylamino]azepane-1-carboxylate

tert-butyl 4-[(1-ethylpiperidin-4-yl)methylamino]azepane-1-carboxylate (PubChem CID 113361554) has the molecular formula C19H37N3O2 and a molecular weight of 339.52 g/mol. Its IUPAC name is tert-butyl 4-[(1-ethylpiperidin-4-yl)methylamino]azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(1-ethylpiperidin-4-yl)methylamino]azepane-1-carboxylate
PubChem CID113361554
Molecular FormulaC19H37N3O2
Molecular Weight339.52 g/mol
Exact Mass339.29
IUPAC Nametert-butyl 4-[(1-ethylpiperidin-4-yl)methylamino]azepane-1-carboxylate
SMILESCCN1CCC(CNC2CCCN(C(=O)OC(C)(C)C)CC2)CC1
InChIInChI=1S/C19H37N3O2/c1-5-21-12-8-16(9-13-21)15-20-17-7-6-11-22(14-10-17)18(23)24-19(2,3)4/h16-17,20H,5-15H2,1-4H3
InChIKeyLMWZPWSBZNEHHA-UHFFFAOYSA-N
XLogP3.10
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.52
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[[(1-ethylpiperidin-3-yl)amino]methyl]piperidine-1-carboxylate
CID 103730187
tert-butyl 4-[(1-ethylpiperidin-4-yl)amino]azepane-1-carboxylate
CID 103981745
tert-butyl (3S)-3-[(cyclobutylamino)methyl]piperidine-1-carboxylate
CID 96995948
tert-butyl 4-[(piperidin-3-ylamino)methyl]piperidine-1-carboxylate
CID 107241583
3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]amino]propanoic acid
CID 103980886
tert-butyl 3-[(1-ethylpiperidin-4-yl)amino]pyrrolidine-1-carboxylate
CID 81338126
tert-butyl 3-(cycloheptylmethylamino)pyrrolidine-1-carboxylate
CID 107239420
tert-butyl 4-[(4-aminocyclohexyl)amino]azepane-1-carboxylate
CID 103982002
tert-butyl (4R)-4-[[(2R)-2-hydroxy-3,3-dimethylbutyl]amino]azepane-1-carboxylate
CID 99853636
tert-butyl 4-(pentan-2-ylamino)azepane-1-carboxylate
CID 103980373
tert-butyl 4-(oxolan-3-ylmethylamino)piperidine-1-carboxylate
CID 60920457
tert-butyl 4-(2-butoxyethylamino)azepane-1-carboxylate
CID 103981761

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(1-ethylpiperidin-4-yl)methylamino]azepane-1-carboxylate?
The IUPAC name of tert-butyl 4-[(1-ethylpiperidin-4-yl)methylamino]azepane-1-carboxylate (CID 113361554) is tert-butyl 4-[(1-ethylpiperidin-4-yl)methylamino]azepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(1-ethylpiperidin-4-yl)methylamino]azepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(1-ethylpiperidin-4-yl)methylamino]azepane-1-carboxylate is CCN1CCC(CNC2CCCN(C(=O)OC(C)(C)C)CC2)CC1.
What is the InChIKey of tert-butyl 4-[(1-ethylpiperidin-4-yl)methylamino]azepane-1-carboxylate?
The InChIKey is LMWZPWSBZNEHHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37N3O2/c1-5-21-12-8-16(9-13-21)15-20-17-7-6-11-22(14-10-17)18(23)24-19(2,3)4/h16-17,20H,5-15H2,1-4H3.
What are the key properties of tert-butyl 4-[(1-ethylpiperidin-4-yl)methylamino]azepane-1-carboxylate?
tert-butyl 4-[(1-ethylpiperidin-4-yl)methylamino]azepane-1-carboxylate has a molecular weight of 339.52 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(1-ethylpiperidin-4-yl)methylamino]azepane-1-carboxylate is sourced from PubChem (CID 113361554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).