tert-butyl N-[2-[3-(2-amino-3-chloroanilino)cyclobutyl]ethyl]-N-methylcarbamate

C18H28ClN3O2 — CID 142287375

IUPACtert-butyl N-[2-[3-(2-amino-3-chloroanilino)cyclobutyl]ethyl]-N-methylcarbamate
SMILESCN(CCC1CC(Nc2cccc(Cl)c2N)C1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H28ClN3O2/c1-18(2,3)24-17(23)22(4)9-8-12-10-13(11-12)21-15-7-5-6-14(19)16(15)20/h5-7,12-13,21H,8-11,20H2,1-4H3
InChIKeyBAGDBXSNVVYKLI-UHFFFAOYSA-N
MW353.89 g/mol
LogP4.37
Rot. Bonds5

About tert-butyl N-[2-[3-(2-amino-3-chloroanilino)cyclobutyl]ethyl]-N-methylcarbamate

tert-butyl N-[2-[3-(2-amino-3-chloroanilino)cyclobutyl]ethyl]-N-methylcarbamate (PubChem CID 142287375) has the molecular formula C18H28ClN3O2 and a molecular weight of 353.89 g/mol. Its IUPAC name is tert-butyl N-[2-[3-(2-amino-3-chloroanilino)cyclobutyl]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[3-(2-amino-3-chloroanilino)cyclobutyl]ethyl]-N-methylcarbamate
PubChem CID142287375
Molecular FormulaC18H28ClN3O2
Molecular Weight353.89 g/mol
Exact Mass353.19
IUPAC Nametert-butyl N-[2-[3-(2-amino-3-chloroanilino)cyclobutyl]ethyl]-N-methylcarbamate
SMILESCN(CCC1CC(Nc2cccc(Cl)c2N)C1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H28ClN3O2/c1-18(2,3)24-17(23)22(4)9-8-12-10-13(11-12)21-15-7-5-6-14(19)16(15)20/h5-7,12-13,21H,8-11,20H2,1-4H3
InChIKeyBAGDBXSNVVYKLI-UHFFFAOYSA-N
XLogP4.37
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.89
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-(2-amino-3-chloroanilino)cyclobutyl]ethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-[3-(2-amino-3-chloroanilino)cyclobutyl]ethyl]-N-methylcarbamate (CID 142287375) is tert-butyl N-[2-[3-(2-amino-3-chloroanilino)cyclobutyl]ethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[3-(2-amino-3-chloroanilino)cyclobutyl]ethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-[3-(2-amino-3-chloroanilino)cyclobutyl]ethyl]-N-methylcarbamate is CN(CCC1CC(Nc2cccc(Cl)c2N)C1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[3-(2-amino-3-chloroanilino)cyclobutyl]ethyl]-N-methylcarbamate?
The InChIKey is BAGDBXSNVVYKLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28ClN3O2/c1-18(2,3)24-17(23)22(4)9-8-12-10-13(11-12)21-15-7-5-6-14(19)16(15)20/h5-7,12-13,21H,8-11,20H2,1-4H3.
What are the key properties of tert-butyl N-[2-[3-(2-amino-3-chloroanilino)cyclobutyl]ethyl]-N-methylcarbamate?
tert-butyl N-[2-[3-(2-amino-3-chloroanilino)cyclobutyl]ethyl]-N-methylcarbamate has a molecular weight of 353.89 g/mol, XLogP of 4.37, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[3-(2-amino-3-chloroanilino)cyclobutyl]ethyl]-N-methylcarbamate is sourced from PubChem (CID 142287375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).