tert-butyl 4-(3-chloro-4-methylanilino)azepane-1-carboxylate

C18H27ClN2O2 — CID 103980355

IUPACtert-butyl 4-(3-chloro-4-methylanilino)azepane-1-carboxylate
SMILESCc1ccc(NC2CCCN(C(=O)OC(C)(C)C)CC2)cc1Cl
InChIInChI=1S/C18H27ClN2O2/c1-13-7-8-15(12-16(13)19)20-14-6-5-10-21(11-9-14)17(22)23-18(2,3)4/h7-8,12,14,20H,5-6,9-11H2,1-4H3
InChIKeyCLZACAZQTHESLX-UHFFFAOYSA-N
MW338.88 g/mol
LogP4.85
Rot. Bonds2

About tert-butyl 4-(3-chloro-4-methylanilino)azepane-1-carboxylate

tert-butyl 4-(3-chloro-4-methylanilino)azepane-1-carboxylate (PubChem CID 103980355) has the molecular formula C18H27ClN2O2 and a molecular weight of 338.88 g/mol. Its IUPAC name is tert-butyl 4-(3-chloro-4-methylanilino)azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-chloro-4-methylanilino)azepane-1-carboxylate
PubChem CID103980355
Molecular FormulaC18H27ClN2O2
Molecular Weight338.88 g/mol
Exact Mass338.18
IUPAC Nametert-butyl 4-(3-chloro-4-methylanilino)azepane-1-carboxylate
SMILESCc1ccc(NC2CCCN(C(=O)OC(C)(C)C)CC2)cc1Cl
InChIInChI=1S/C18H27ClN2O2/c1-13-7-8-15(12-16(13)19)20-14-6-5-10-21(11-9-14)17(22)23-18(2,3)4/h7-8,12,14,20H,5-6,9-11H2,1-4H3
InChIKeyCLZACAZQTHESLX-UHFFFAOYSA-N
XLogP4.85
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.88
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-(4-chloro-3-fluoroanilino)azepane-1-carboxylate
CID 103981287
tert-butyl 3-(3,4-dichloroanilino)piperidine-1-carboxylate
CID 103648711
tert-butyl 4-(3-bromo-4-fluoroanilino)azepane-1-carboxylate
CID 104775969
tert-butyl 4-(3-methoxyanilino)azepane-1-carboxylate
CID 103980589
tert-butyl 4-(2,4-dimethylanilino)azepane-1-carboxylate
CID 103980311
tert-butyl 3-[(3-chloro-4-methylanilino)methyl]piperidine-1-carboxylate
CID 103759145
tert-butyl 3-(3-chloro-4-fluoroanilino)pyrrolidine-1-carboxylate
CID 66657070
tert-butyl (4S)-4-[4-(2-hydroxyethyl)anilino]azepane-1-carboxylate
CID 99853020
tert-butyl 4-[(1-methyl-6-oxo-3-pyridinyl)amino]azepane-1-carboxylate
CID 103981675
tert-butyl 3-(3-hydroxy-4-methylanilino)pyrrolidine-1-carboxylate
CID 107700672
tert-butyl 4-(4-fluoro-3-nitroanilino)azepane-1-carboxylate
CID 113361471
tert-butyl N-[3-(3-chloro-4-methylanilino)cyclohexyl]carbamate
CID 103719979

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-chloro-4-methylanilino)azepane-1-carboxylate?
The IUPAC name of tert-butyl 4-(3-chloro-4-methylanilino)azepane-1-carboxylate (CID 103980355) is tert-butyl 4-(3-chloro-4-methylanilino)azepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-chloro-4-methylanilino)azepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3-chloro-4-methylanilino)azepane-1-carboxylate is Cc1ccc(NC2CCCN(C(=O)OC(C)(C)C)CC2)cc1Cl.
What is the InChIKey of tert-butyl 4-(3-chloro-4-methylanilino)azepane-1-carboxylate?
The InChIKey is CLZACAZQTHESLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN2O2/c1-13-7-8-15(12-16(13)19)20-14-6-5-10-21(11-9-14)17(22)23-18(2,3)4/h7-8,12,14,20H,5-6,9-11H2,1-4H3.
What are the key properties of tert-butyl 4-(3-chloro-4-methylanilino)azepane-1-carboxylate?
tert-butyl 4-(3-chloro-4-methylanilino)azepane-1-carboxylate has a molecular weight of 338.88 g/mol, XLogP of 4.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-chloro-4-methylanilino)azepane-1-carboxylate is sourced from PubChem (CID 103980355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).