tert-butyl 3-(6-amino-2-chloro-3-methoxyanilino)azepane-1-carboxylate

C18H28ClN3O3 — CID 118223893

IUPACtert-butyl 3-(6-amino-2-chloro-3-methoxyanilino)azepane-1-carboxylate
SMILESCOc1ccc(N)c(NC2CCCCN(C(=O)OC(C)(C)C)C2)c1Cl
InChIInChI=1S/C18H28ClN3O3/c1-18(2,3)25-17(23)22-10-6-5-7-12(11-22)21-16-13(20)8-9-14(24-4)15(16)19/h8-9,12,21H,5-7,10-11,20H2,1-4H3
InChIKeyQYJNYUFUPKLIEO-UHFFFAOYSA-N
MW369.89 g/mol
LogP4.13
Rot. Bonds3

About tert-butyl 3-(6-amino-2-chloro-3-methoxyanilino)azepane-1-carboxylate

tert-butyl 3-(6-amino-2-chloro-3-methoxyanilino)azepane-1-carboxylate (PubChem CID 118223893) has the molecular formula C18H28ClN3O3 and a molecular weight of 369.89 g/mol. Its IUPAC name is tert-butyl 3-(6-amino-2-chloro-3-methoxyanilino)azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(6-amino-2-chloro-3-methoxyanilino)azepane-1-carboxylate
PubChem CID118223893
Molecular FormulaC18H28ClN3O3
Molecular Weight369.89 g/mol
Exact Mass369.18
IUPAC Nametert-butyl 3-(6-amino-2-chloro-3-methoxyanilino)azepane-1-carboxylate
SMILESCOc1ccc(N)c(NC2CCCCN(C(=O)OC(C)(C)C)C2)c1Cl
InChIInChI=1S/C18H28ClN3O3/c1-18(2,3)25-17(23)22-10-6-5-7-12(11-22)21-16-13(20)8-9-14(24-4)15(16)19/h8-9,12,21H,5-7,10-11,20H2,1-4H3
InChIKeyQYJNYUFUPKLIEO-UHFFFAOYSA-N
XLogP4.13
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.89
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

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CID 118101718
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tert-butyl (3R)-3-[2-amino-4-(hydroxymethyl)-6-methylanilino]azepane-1-carboxylate
CID 118228895
tert-butyl (3R)-3-(2-chloro-3-methyl-6-nitroanilino)azepane-1-carboxylate
CID 118228890
tert-butyl 3-(2-amino-7-chloro-6-methoxybenzimidazol-1-yl)azepane-1-carboxylate
CID 118224094
tert-butyl (3R)-3-(2-chloro-3-fluoro-6-nitroanilino)azocane-1-carboxylate
CID 140914035
tert-butyl 3-(3-chloro-2-methylanilino)piperidine-1-carboxylate
CID 103648698
tert-butyl 3-[2-amino-6-(1-phenylmethoxycarbonylpiperidin-4-yl)oxyanilino]azepane-1-carboxylate
CID 175299081
tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate
CID 171397391
tert-butyl 3-(3,4-dichloroanilino)piperidine-1-carboxylate
CID 103648711
tert-butyl (3R)-3-anilinopiperidine-1-carboxylate
CID 34179257
tert-butyl 3-(4-chloro-2-iodoanilino)piperidine-1-carboxylate
CID 107632499

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(6-amino-2-chloro-3-methoxyanilino)azepane-1-carboxylate?
The IUPAC name of tert-butyl 3-(6-amino-2-chloro-3-methoxyanilino)azepane-1-carboxylate (CID 118223893) is tert-butyl 3-(6-amino-2-chloro-3-methoxyanilino)azepane-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(6-amino-2-chloro-3-methoxyanilino)azepane-1-carboxylate?
The canonical SMILES for tert-butyl 3-(6-amino-2-chloro-3-methoxyanilino)azepane-1-carboxylate is COc1ccc(N)c(NC2CCCCN(C(=O)OC(C)(C)C)C2)c1Cl.
What is the InChIKey of tert-butyl 3-(6-amino-2-chloro-3-methoxyanilino)azepane-1-carboxylate?
The InChIKey is QYJNYUFUPKLIEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28ClN3O3/c1-18(2,3)25-17(23)22-10-6-5-7-12(11-22)21-16-13(20)8-9-14(24-4)15(16)19/h8-9,12,21H,5-7,10-11,20H2,1-4H3.
What are the key properties of tert-butyl 3-(6-amino-2-chloro-3-methoxyanilino)azepane-1-carboxylate?
tert-butyl 3-(6-amino-2-chloro-3-methoxyanilino)azepane-1-carboxylate has a molecular weight of 369.89 g/mol, XLogP of 4.13, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(6-amino-2-chloro-3-methoxyanilino)azepane-1-carboxylate is sourced from PubChem (CID 118223893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).