tert-butyl 4-[(1-methyl-6-oxo-3-pyridinyl)amino]azepane-1-carboxylate

C17H27N3O3 — CID 103981675

IUPACtert-butyl 4-[(1-methyl-6-oxo-3-pyridinyl)amino]azepane-1-carboxylate
SMILESCn1cc(NC2CCCN(C(=O)OC(C)(C)C)CC2)ccc1=O
InChIInChI=1S/C17H27N3O3/c1-17(2,3)23-16(22)20-10-5-6-13(9-11-20)18-14-7-8-15(21)19(4)12-14/h7-8,12-13,18H,5-6,9-11H2,1-4H3
InChIKeyCMKITLCQMHIYJL-UHFFFAOYSA-N
MW321.42 g/mol
LogP2.59
Rot. Bonds2

About tert-butyl 4-[(1-methyl-6-oxo-3-pyridinyl)amino]azepane-1-carboxylate

tert-butyl 4-[(1-methyl-6-oxo-3-pyridinyl)amino]azepane-1-carboxylate (PubChem CID 103981675) has the molecular formula C17H27N3O3 and a molecular weight of 321.42 g/mol. Its IUPAC name is tert-butyl 4-[(1-methyl-6-oxo-3-pyridinyl)amino]azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(1-methyl-6-oxo-3-pyridinyl)amino]azepane-1-carboxylate
PubChem CID103981675
Molecular FormulaC17H27N3O3
Molecular Weight321.42 g/mol
Exact Mass321.21
IUPAC Nametert-butyl 4-[(1-methyl-6-oxo-3-pyridinyl)amino]azepane-1-carboxylate
SMILESCn1cc(NC2CCCN(C(=O)OC(C)(C)C)CC2)ccc1=O
InChIInChI=1S/C17H27N3O3/c1-17(2,3)23-16(22)20-10-5-6-13(9-11-20)18-14-7-8-15(21)19(4)12-14/h7-8,12-13,18H,5-6,9-11H2,1-4H3
InChIKeyCMKITLCQMHIYJL-UHFFFAOYSA-N
XLogP2.59
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-(3-chloro-4-methylanilino)azepane-1-carboxylate
CID 103980355
tert-butyl (4S)-4-[4-(2-hydroxyethyl)anilino]azepane-1-carboxylate
CID 99853020
tert-butyl 4-(3-bromo-4-fluoroanilino)azepane-1-carboxylate
CID 104775969
tert-butyl 4-(4-chloro-3-fluoroanilino)azepane-1-carboxylate
CID 103981287
tert-butyl 4-(3-methoxyanilino)azepane-1-carboxylate
CID 103980589
tert-butyl 4-(4-fluoro-3-nitroanilino)azepane-1-carboxylate
CID 113361471
tert-butyl 4-(4-propan-2-yloxyanilino)piperidine-1-carboxylate
CID 54491063
tert-butyl 4-(2,4-dimethylanilino)azepane-1-carboxylate
CID 103980311
tert-butyl (3R)-3-anilinopiperidine-1-carboxylate
CID 34179257
tert-butyl 4-(pyrimidin-5-ylamino)piperidine-1-carboxylate
CID 67198211
tert-butyl 4-[(1,3,5-trimethylpyrazol-4-yl)amino]azepane-1-carboxylate
CID 103980702
tert-butyl 4-[(4-methyl-3-pyridinyl)amino]azepane-1-carboxylate
CID 103982125

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(1-methyl-6-oxo-3-pyridinyl)amino]azepane-1-carboxylate?
The IUPAC name of tert-butyl 4-[(1-methyl-6-oxo-3-pyridinyl)amino]azepane-1-carboxylate (CID 103981675) is tert-butyl 4-[(1-methyl-6-oxo-3-pyridinyl)amino]azepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(1-methyl-6-oxo-3-pyridinyl)amino]azepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(1-methyl-6-oxo-3-pyridinyl)amino]azepane-1-carboxylate is Cn1cc(NC2CCCN(C(=O)OC(C)(C)C)CC2)ccc1=O.
What is the InChIKey of tert-butyl 4-[(1-methyl-6-oxo-3-pyridinyl)amino]azepane-1-carboxylate?
The InChIKey is CMKITLCQMHIYJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O3/c1-17(2,3)23-16(22)20-10-5-6-13(9-11-20)18-14-7-8-15(21)19(4)12-14/h7-8,12-13,18H,5-6,9-11H2,1-4H3.
What are the key properties of tert-butyl 4-[(1-methyl-6-oxo-3-pyridinyl)amino]azepane-1-carboxylate?
tert-butyl 4-[(1-methyl-6-oxo-3-pyridinyl)amino]azepane-1-carboxylate has a molecular weight of 321.42 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(1-methyl-6-oxo-3-pyridinyl)amino]azepane-1-carboxylate is sourced from PubChem (CID 103981675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).