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

C17H27N3O2 — CID 103982125

IUPACtert-butyl 4-[(4-methyl-3-pyridinyl)amino]azepane-1-carboxylate
SMILESCc1ccncc1NC1CCCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H27N3O2/c1-13-7-9-18-12-15(13)19-14-6-5-10-20(11-8-14)16(21)22-17(2,3)4/h7,9,12,14,19H,5-6,8,10-11H2,1-4H3
InChIKeyTUBMRHFSEKBNQF-UHFFFAOYSA-N
MW305.42 g/mol
LogP3.59
Rot. Bonds2

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

tert-butyl 4-[(4-methyl-3-pyridinyl)amino]azepane-1-carboxylate (PubChem CID 103982125) has the molecular formula C17H27N3O2 and a molecular weight of 305.42 g/mol. Its IUPAC name is tert-butyl 4-[(4-methyl-3-pyridinyl)amino]azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(4-methyl-3-pyridinyl)amino]azepane-1-carboxylate
PubChem CID103982125
Molecular FormulaC17H27N3O2
Molecular Weight305.42 g/mol
Exact Mass305.21
IUPAC Nametert-butyl 4-[(4-methyl-3-pyridinyl)amino]azepane-1-carboxylate
SMILESCc1ccncc1NC1CCCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H27N3O2/c1-13-7-9-18-12-15(13)19-14-6-5-10-20(11-8-14)16(21)22-17(2,3)4/h7,9,12,14,19H,5-6,8,10-11H2,1-4H3
InChIKeyTUBMRHFSEKBNQF-UHFFFAOYSA-N
XLogP3.59
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-[(4-methyl-3-pyridinyl)amino]piperidine-1-carboxylate
CID 63329515
ethyl 4-[(4-methyl-3-pyridinyl)amino]piperidine-1-carboxylate
CID 63329550
tert-butyl 4-(2,4-dimethylanilino)azepane-1-carboxylate
CID 103980311
tert-butyl N-[4-[(4-methyl-3-pyridinyl)amino]cyclohexyl]carbamate
CID 103715526
tert-butyl 4-[(4-methylthiophen-3-yl)amino]piperidine-1-carboxylate
CID 167931452
tert-butyl 4-[[(1S)-1-pyridin-3-ylethyl]amino]azepane-1-carboxylate
CID 103982627
tert-butyl 4-(3-chloro-4-methylanilino)azepane-1-carboxylate
CID 103980355
tert-butyl 4-(pyrimidin-2-ylamino)piperidine-1-carboxylate
CID 2763949
tert-butyl 4-(4-methyl-3-pyridinyl)piperazine-1-carboxylate
CID 70570904
3-[[5-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]pyrazol-4-yl]amino]pyridine-4-carboxylic acid
CID 118961824
tert-butyl 4-(4-bromo-2-fluoroanilino)azepane-1-carboxylate
CID 103980424
tert-butyl 4-(pyrimidin-4-ylmethylamino)azepane-1-carboxylate
CID 107255037

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(4-methyl-3-pyridinyl)amino]azepane-1-carboxylate?
The IUPAC name of tert-butyl 4-[(4-methyl-3-pyridinyl)amino]azepane-1-carboxylate (CID 103982125) is tert-butyl 4-[(4-methyl-3-pyridinyl)amino]azepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(4-methyl-3-pyridinyl)amino]azepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(4-methyl-3-pyridinyl)amino]azepane-1-carboxylate is Cc1ccncc1NC1CCCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[(4-methyl-3-pyridinyl)amino]azepane-1-carboxylate?
The InChIKey is TUBMRHFSEKBNQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2/c1-13-7-9-18-12-15(13)19-14-6-5-10-20(11-8-14)16(21)22-17(2,3)4/h7,9,12,14,19H,5-6,8,10-11H2,1-4H3.
What are the key properties of tert-butyl 4-[(4-methyl-3-pyridinyl)amino]azepane-1-carboxylate?
tert-butyl 4-[(4-methyl-3-pyridinyl)amino]azepane-1-carboxylate has a molecular weight of 305.42 g/mol, XLogP of 3.59, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(4-methyl-3-pyridinyl)amino]azepane-1-carboxylate is sourced from PubChem (CID 103982125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).