tert-butyl 4-[1-(1-methylimidazol-2-yl)ethylamino]azepane-1-carboxylate

C17H30N4O2 — CID 102613499

IUPACtert-butyl 4-[1-(1-methylimidazol-2-yl)ethylamino]azepane-1-carboxylate
SMILESCC(NC1CCCN(C(=O)OC(C)(C)C)CC1)c1nccn1C
InChIInChI=1S/C17H30N4O2/c1-13(15-18-9-12-20(15)5)19-14-7-6-10-21(11-8-14)16(22)23-17(2,3)4/h9,12-14,19H,6-8,10-11H2,1-5H3
InChIKeyJZRQQNZCDMTBSY-UHFFFAOYSA-N
MW322.45 g/mol
LogP2.86
Rot. Bonds3

About tert-butyl 4-[1-(1-methylimidazol-2-yl)ethylamino]azepane-1-carboxylate

tert-butyl 4-[1-(1-methylimidazol-2-yl)ethylamino]azepane-1-carboxylate (PubChem CID 102613499) has the molecular formula C17H30N4O2 and a molecular weight of 322.45 g/mol. Its IUPAC name is tert-butyl 4-[1-(1-methylimidazol-2-yl)ethylamino]azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-(1-methylimidazol-2-yl)ethylamino]azepane-1-carboxylate
PubChem CID102613499
Molecular FormulaC17H30N4O2
Molecular Weight322.45 g/mol
Exact Mass322.24
IUPAC Nametert-butyl 4-[1-(1-methylimidazol-2-yl)ethylamino]azepane-1-carboxylate
SMILESCC(NC1CCCN(C(=O)OC(C)(C)C)CC1)c1nccn1C
InChIInChI=1S/C17H30N4O2/c1-13(15-18-9-12-20(15)5)19-14-7-6-10-21(11-8-14)16(22)23-17(2,3)4/h9,12-14,19H,6-8,10-11H2,1-5H3
InChIKeyJZRQQNZCDMTBSY-UHFFFAOYSA-N
XLogP2.86
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[[(1S)-1-pyridin-3-ylethyl]amino]azepane-1-carboxylate
CID 103982627
tert-butyl 4-[[(1S)-1-pyrazin-2-ylethyl]amino]piperidine-1-carboxylate
CID 97175693
tert-butyl 4-[1-(5-bromofuran-2-yl)ethylamino]azepane-1-carboxylate
CID 107094045
tert-butyl 4-[[(1S)-1-(2-bromophenyl)ethyl]amino]azepane-1-carboxylate
CID 113361622
2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]amino]propanoic acid
CID 103981851
tert-butyl 4-(1-cyclopropylethylamino)azepane-1-carboxylate
CID 103980938
tert-butyl 3-[(1-methylimidazol-2-yl)amino]pyrrolidine-1-carboxylate
CID 177305921
tert-butyl 4-(2-propan-2-ylimidazol-1-yl)piperidine-1-carboxylate
CID 23084185
tert-butyl 4-[[1-(methylamino)-1-oxopropan-2-yl]amino]azepane-1-carboxylate
CID 103981825
tert-butyl 4-(3-ethylpentan-2-ylamino)azepane-1-carboxylate
CID 103982165
tert-butyl 4-(pentan-2-ylamino)azepane-1-carboxylate
CID 103980373
tert-butyl (3S)-3-[[(1S)-1-pyrazin-2-ylethyl]amino]pyrrolidine-1-carboxylate
CID 97175478

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(1-methylimidazol-2-yl)ethylamino]azepane-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-(1-methylimidazol-2-yl)ethylamino]azepane-1-carboxylate (CID 102613499) is tert-butyl 4-[1-(1-methylimidazol-2-yl)ethylamino]azepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-(1-methylimidazol-2-yl)ethylamino]azepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-(1-methylimidazol-2-yl)ethylamino]azepane-1-carboxylate is CC(NC1CCCN(C(=O)OC(C)(C)C)CC1)c1nccn1C.
What is the InChIKey of tert-butyl 4-[1-(1-methylimidazol-2-yl)ethylamino]azepane-1-carboxylate?
The InChIKey is JZRQQNZCDMTBSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O2/c1-13(15-18-9-12-20(15)5)19-14-7-6-10-21(11-8-14)16(22)23-17(2,3)4/h9,12-14,19H,6-8,10-11H2,1-5H3.
What are the key properties of tert-butyl 4-[1-(1-methylimidazol-2-yl)ethylamino]azepane-1-carboxylate?
tert-butyl 4-[1-(1-methylimidazol-2-yl)ethylamino]azepane-1-carboxylate has a molecular weight of 322.45 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-(1-methylimidazol-2-yl)ethylamino]azepane-1-carboxylate is sourced from PubChem (CID 102613499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).