tert-butyl N-[3-[(6-chloro-4-oxo-2,3-dihydro-1,3-benzoxazin-7-yl)amino]propyl]-N-methylcarbamate

C17H24ClN3O4 — CID 59564320

IUPACtert-butyl N-[3-[(6-chloro-4-oxo-2,3-dihydro-1,3-benzoxazin-7-yl)amino]propyl]-N-methylcarbamate
SMILESCN(CCCNc1cc2c(cc1Cl)C(=O)NCO2)C(=O)OC(C)(C)C
InChIInChI=1S/C17H24ClN3O4/c1-17(2,3)25-16(23)21(4)7-5-6-19-13-9-14-11(8-12(13)18)15(22)20-10-24-14/h8-9,19H,5-7,10H2,1-4H3,(H,20,22)
InChIKeyNTKPVOSTCARVQI-UHFFFAOYSA-N
MW369.85 g/mol
LogP3.09
Rot. Bonds5

About tert-butyl N-[3-[(6-chloro-4-oxo-2,3-dihydro-1,3-benzoxazin-7-yl)amino]propyl]-N-methylcarbamate

tert-butyl N-[3-[(6-chloro-4-oxo-2,3-dihydro-1,3-benzoxazin-7-yl)amino]propyl]-N-methylcarbamate (PubChem CID 59564320) has the molecular formula C17H24ClN3O4 and a molecular weight of 369.85 g/mol. Its IUPAC name is tert-butyl N-[3-[(6-chloro-4-oxo-2,3-dihydro-1,3-benzoxazin-7-yl)amino]propyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(6-chloro-4-oxo-2,3-dihydro-1,3-benzoxazin-7-yl)amino]propyl]-N-methylcarbamate
PubChem CID59564320
Molecular FormulaC17H24ClN3O4
Molecular Weight369.85 g/mol
Exact Mass369.15
IUPAC Nametert-butyl N-[3-[(6-chloro-4-oxo-2,3-dihydro-1,3-benzoxazin-7-yl)amino]propyl]-N-methylcarbamate
SMILESCN(CCCNc1cc2c(cc1Cl)C(=O)NCO2)C(=O)OC(C)(C)C
InChIInChI=1S/C17H24ClN3O4/c1-17(2,3)25-16(23)21(4)7-5-6-19-13-9-14-11(8-12(13)18)15(22)20-10-24-14/h8-9,19H,5-7,10H2,1-4H3,(H,20,22)
InChIKeyNTKPVOSTCARVQI-UHFFFAOYSA-N
XLogP3.09
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.85
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-[3-[(6-chloro-4-oxo-2,3-dihydro-1,3-benzoxazin-7-yl)amino]propyl]-N-methylcarbamate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(6-chloro-4-oxo-2,3-dihydro-1,3-benzoxazin-7-yl)amino]propyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[3-[(6-chloro-4-oxo-2,3-dihydro-1,3-benzoxazin-7-yl)amino]propyl]-N-methylcarbamate (CID 59564320) is tert-butyl N-[3-[(6-chloro-4-oxo-2,3-dihydro-1,3-benzoxazin-7-yl)amino]propyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[3-[(6-chloro-4-oxo-2,3-dihydro-1,3-benzoxazin-7-yl)amino]propyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[3-[(6-chloro-4-oxo-2,3-dihydro-1,3-benzoxazin-7-yl)amino]propyl]-N-methylcarbamate is CN(CCCNc1cc2c(cc1Cl)C(=O)NCO2)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[(6-chloro-4-oxo-2,3-dihydro-1,3-benzoxazin-7-yl)amino]propyl]-N-methylcarbamate?
The InChIKey is NTKPVOSTCARVQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN3O4/c1-17(2,3)25-16(23)21(4)7-5-6-19-13-9-14-11(8-12(13)18)15(22)20-10-24-14/h8-9,19H,5-7,10H2,1-4H3,(H,20,22).
What are the key properties of tert-butyl N-[3-[(6-chloro-4-oxo-2,3-dihydro-1,3-benzoxazin-7-yl)amino]propyl]-N-methylcarbamate?
tert-butyl N-[3-[(6-chloro-4-oxo-2,3-dihydro-1,3-benzoxazin-7-yl)amino]propyl]-N-methylcarbamate has a molecular weight of 369.85 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(6-chloro-4-oxo-2,3-dihydro-1,3-benzoxazin-7-yl)amino]propyl]-N-methylcarbamate is sourced from PubChem (CID 59564320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).