tert-butyl 4-(2,4-dimethylanilino)azepane-1-carboxylate

C19H30N2O2 — CID 103980311

IUPACtert-butyl 4-(2,4-dimethylanilino)azepane-1-carboxylate
SMILESCc1ccc(NC2CCCN(C(=O)OC(C)(C)C)CC2)c(C)c1
InChIInChI=1S/C19H30N2O2/c1-14-8-9-17(15(2)13-14)20-16-7-6-11-21(12-10-16)18(22)23-19(3,4)5/h8-9,13,16,20H,6-7,10-12H2,1-5H3
InChIKeyUJAQWPRJYBZPBM-UHFFFAOYSA-N
MW318.46 g/mol
LogP4.50
Rot. Bonds2

About tert-butyl 4-(2,4-dimethylanilino)azepane-1-carboxylate

tert-butyl 4-(2,4-dimethylanilino)azepane-1-carboxylate (PubChem CID 103980311) has the molecular formula C19H30N2O2 and a molecular weight of 318.46 g/mol. Its IUPAC name is tert-butyl 4-(2,4-dimethylanilino)azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2,4-dimethylanilino)azepane-1-carboxylate
PubChem CID103980311
Molecular FormulaC19H30N2O2
Molecular Weight318.46 g/mol
Exact Mass318.23
IUPAC Nametert-butyl 4-(2,4-dimethylanilino)azepane-1-carboxylate
SMILESCc1ccc(NC2CCCN(C(=O)OC(C)(C)C)CC2)c(C)c1
InChIInChI=1S/C19H30N2O2/c1-14-8-9-17(15(2)13-14)20-16-7-6-11-21(12-10-16)18(22)23-19(3,4)5/h8-9,13,16,20H,6-7,10-12H2,1-5H3
InChIKeyUJAQWPRJYBZPBM-UHFFFAOYSA-N
XLogP4.50
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-(2-chloro-4-methylanilino)piperidine-1-carboxylate
CID 103618172
tert-butyl 4-[(4-methyl-3-pyridinyl)amino]azepane-1-carboxylate
CID 103982125
tert-butyl 3-(4-bromo-2-methylanilino)piperidine-1-carboxylate
CID 103648700
tert-butyl 4-(4-bromo-2-fluoroanilino)azepane-1-carboxylate
CID 103980424
tert-butyl 4-(3-chloro-4-methylanilino)azepane-1-carboxylate
CID 103980355
tert-butyl 4-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-5-methylanilino]piperidine-1-carboxylate
CID 168582732
tert-butyl 4-[(4-methylthiophen-3-yl)amino]piperidine-1-carboxylate
CID 167931452
1-O-tert-butyl 4-O-[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] piperidine-1,4-dicarboxylate
CID 8998710
tert-butyl 4-(4-amino-2-fluoroanilino)piperidine-1-carboxylate
CID 68671753
tert-butyl 2-[(2,4-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 2876304
tert-butyl 4-(3-methoxyanilino)azepane-1-carboxylate
CID 103980589
tert-butyl 4-(3-bromo-4-fluoroanilino)azepane-1-carboxylate
CID 104775969

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2,4-dimethylanilino)azepane-1-carboxylate?
The IUPAC name of tert-butyl 4-(2,4-dimethylanilino)azepane-1-carboxylate (CID 103980311) is tert-butyl 4-(2,4-dimethylanilino)azepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2,4-dimethylanilino)azepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2,4-dimethylanilino)azepane-1-carboxylate is Cc1ccc(NC2CCCN(C(=O)OC(C)(C)C)CC2)c(C)c1.
What is the InChIKey of tert-butyl 4-(2,4-dimethylanilino)azepane-1-carboxylate?
The InChIKey is UJAQWPRJYBZPBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O2/c1-14-8-9-17(15(2)13-14)20-16-7-6-11-21(12-10-16)18(22)23-19(3,4)5/h8-9,13,16,20H,6-7,10-12H2,1-5H3.
What are the key properties of tert-butyl 4-(2,4-dimethylanilino)azepane-1-carboxylate?
tert-butyl 4-(2,4-dimethylanilino)azepane-1-carboxylate has a molecular weight of 318.46 g/mol, XLogP of 4.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2,4-dimethylanilino)azepane-1-carboxylate is sourced from PubChem (CID 103980311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).