tert-butyl 4-(2-butoxyethylamino)azepane-1-carboxylate

C17H34N2O3 — CID 103981761

IUPACtert-butyl 4-(2-butoxyethylamino)azepane-1-carboxylate
SMILESCCCCOCCNC1CCCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H34N2O3/c1-5-6-13-21-14-10-18-15-8-7-11-19(12-9-15)16(20)22-17(2,3)4/h15,18H,5-14H2,1-4H3
InChIKeyZGBGSUNMCDFQJQ-UHFFFAOYSA-N
MW314.47 g/mol
LogP3.18
Rot. Bonds7

About tert-butyl 4-(2-butoxyethylamino)azepane-1-carboxylate

tert-butyl 4-(2-butoxyethylamino)azepane-1-carboxylate (PubChem CID 103981761) has the molecular formula C17H34N2O3 and a molecular weight of 314.47 g/mol. Its IUPAC name is tert-butyl 4-(2-butoxyethylamino)azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-butoxyethylamino)azepane-1-carboxylate
PubChem CID103981761
Molecular FormulaC17H34N2O3
Molecular Weight314.47 g/mol
Exact Mass314.26
IUPAC Nametert-butyl 4-(2-butoxyethylamino)azepane-1-carboxylate
SMILESCCCCOCCNC1CCCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H34N2O3/c1-5-6-13-21-14-10-18-15-8-7-11-19(12-9-15)16(20)22-17(2,3)4/h15,18H,5-14H2,1-4H3
InChIKeyZGBGSUNMCDFQJQ-UHFFFAOYSA-N
XLogP3.18
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 4-(2-butoxyethylamino)azepane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-[2-[2-(dimethylamino)ethoxy]ethylamino]piperidine-1-carboxylate
CID 103952748
3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]amino]propanoic acid
CID 103980886
tert-butyl 4-[3-(cyclobutylamino)propoxy]piperidine-1-carboxylate
CID 107252410
tert-butyl (3R)-3-(pentylamino)azepane-1-carboxylate
CID 164579167
tert-butyl 3-[2-(2-amino-2-oxoethoxy)ethylamino]pyrrolidine-1-carboxylate
CID 106235434
tert-butyl 4-[2-(dimethylsulfamoyl)ethylamino]azepane-1-carboxylate
CID 106336109
tert-butyl 4-[(1-ethylpiperidin-4-yl)methylamino]azepane-1-carboxylate
CID 113361554
tert-butyl 4-(2-acetamidoethylamino)piperidine-1-carboxylate
CID 43652168
ethyl 4-(2-propoxyethylamino)piperidine-1-carboxylate
CID 106451480
tert-butyl 4-(pentan-2-ylamino)azepane-1-carboxylate
CID 103980373
tert-butyl (4R)-4-[[(2R)-2-hydroxy-3,3-dimethylbutyl]amino]azepane-1-carboxylate
CID 99853636
tert-butyl 4-(4-methylpentylamino)piperidine-1-carboxylate
CID 61044256

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-butoxyethylamino)azepane-1-carboxylate?
The IUPAC name of tert-butyl 4-(2-butoxyethylamino)azepane-1-carboxylate (CID 103981761) is tert-butyl 4-(2-butoxyethylamino)azepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-butoxyethylamino)azepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2-butoxyethylamino)azepane-1-carboxylate is CCCCOCCNC1CCCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-(2-butoxyethylamino)azepane-1-carboxylate?
The InChIKey is ZGBGSUNMCDFQJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N2O3/c1-5-6-13-21-14-10-18-15-8-7-11-19(12-9-15)16(20)22-17(2,3)4/h15,18H,5-14H2,1-4H3.
What are the key properties of tert-butyl 4-(2-butoxyethylamino)azepane-1-carboxylate?
tert-butyl 4-(2-butoxyethylamino)azepane-1-carboxylate has a molecular weight of 314.47 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-butoxyethylamino)azepane-1-carboxylate is sourced from PubChem (CID 103981761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).