tert-butyl N-methyl-N-[1-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]propan-2-yl]carbamate

C18H27N3O4 — CID 114267996

IUPACtert-butyl N-methyl-N-[1-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]propan-2-yl]carbamate
SMILESCC(CNCc1ccc2c(c1)NC(=O)CO2)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C18H27N3O4/c1-12(21(5)17(23)25-18(2,3)4)9-19-10-13-6-7-15-14(8-13)20-16(22)11-24-15/h6-8,12,19H,9-11H2,1-5H3,(H,20,22)
InChIKeyZSEZEUIPEQFGMZ-UHFFFAOYSA-N
MW349.43 g/mol
LogP2.36
Rot. Bonds5

About tert-butyl N-methyl-N-[1-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]propan-2-yl]carbamate

tert-butyl N-methyl-N-[1-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]propan-2-yl]carbamate (PubChem CID 114267996) has the molecular formula C18H27N3O4 and a molecular weight of 349.43 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[1-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[1-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]propan-2-yl]carbamate
PubChem CID114267996
Molecular FormulaC18H27N3O4
Molecular Weight349.43 g/mol
Exact Mass349.20
IUPAC Nametert-butyl N-methyl-N-[1-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]propan-2-yl]carbamate
SMILESCC(CNCc1ccc2c(c1)NC(=O)CO2)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C18H27N3O4/c1-12(21(5)17(23)25-18(2,3)4)9-19-10-13-6-7-15-14(8-13)20-16(22)11-24-15/h6-8,12,19H,9-11H2,1-5H3,(H,20,22)
InChIKeyZSEZEUIPEQFGMZ-UHFFFAOYSA-N
XLogP2.36
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-methyl-N-[1-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]propan-2-yl]carbamate with MolForge

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Related Compounds

4-methyl-2-[[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]methyl]pentanoic acid
CID 122128015
6-[(3,3-dimethylbutylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075822
6-[(2-methylprop-2-enylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075841
2,2-dimethyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]propanamide
CID 110738388
N-ethyl-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]acetamide
CID 103075401
6-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]-4H-1,4-benzoxazin-3-one
CID 103075782
N-ethyl-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]propanamide
CID 103075759
6-[[2-(3-methylbutoxy)ethylamino]methyl]-4H-1,4-benzoxazin-3-one
CID 103075532
2-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]ethylurea
CID 103075743
6-[(2,2,3,3-tetrafluoropropylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 106289450
6-(2,2-dimethylpropyl)-4H-1,4-benzoxazin-3-one
CID 59743795
6-[(prop-2-enylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075246

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[1-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[1-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]propan-2-yl]carbamate (CID 114267996) is tert-butyl N-methyl-N-[1-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[1-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[1-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]propan-2-yl]carbamate is CC(CNCc1ccc2c(c1)NC(=O)CO2)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-methyl-N-[1-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]propan-2-yl]carbamate?
The InChIKey is ZSEZEUIPEQFGMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O4/c1-12(21(5)17(23)25-18(2,3)4)9-19-10-13-6-7-15-14(8-13)20-16(22)11-24-15/h6-8,12,19H,9-11H2,1-5H3,(H,20,22).
What are the key properties of tert-butyl N-methyl-N-[1-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]propan-2-yl]carbamate?
tert-butyl N-methyl-N-[1-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]propan-2-yl]carbamate has a molecular weight of 349.43 g/mol, XLogP of 2.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[1-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]propan-2-yl]carbamate is sourced from PubChem (CID 114267996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).