2-(6-amino-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(oxolan-2-ylmethyl)acetamide

C16H23N3O3 — CID 82025146

IUPAC2-(6-amino-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(oxolan-2-ylmethyl)acetamide
SMILESCC1CN(CC(=O)NCC2CCCO2)c2cc(N)ccc2O1
InChIInChI=1S/C16H23N3O3/c1-11-9-19(14-7-12(17)4-5-15(14)22-11)10-16(20)18-8-13-3-2-6-21-13/h4-5,7,11,13H,2-3,6,8-10,17H2,1H3,(H,18,20)
InChIKeyQLLKKKONNKTOIB-UHFFFAOYSA-N
MW305.38 g/mol
LogP1.15
Rot. Bonds4

About 2-(6-amino-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(oxolan-2-ylmethyl)acetamide

2-(6-amino-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 82025146) has the molecular formula C16H23N3O3 and a molecular weight of 305.38 g/mol. Its IUPAC name is 2-(6-amino-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(6-amino-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(oxolan-2-ylmethyl)acetamide
PubChem CID82025146
Molecular FormulaC16H23N3O3
Molecular Weight305.38 g/mol
Exact Mass305.17
IUPAC Name2-(6-amino-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(oxolan-2-ylmethyl)acetamide
SMILESCC1CN(CC(=O)NCC2CCCO2)c2cc(N)ccc2O1
InChIInChI=1S/C16H23N3O3/c1-11-9-19(14-7-12(17)4-5-15(14)22-11)10-16(20)18-8-13-3-2-6-21-13/h4-5,7,11,13H,2-3,6,8-10,17H2,1H3,(H,18,20)
InChIKeyQLLKKKONNKTOIB-UHFFFAOYSA-N
XLogP1.15
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 51.15
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

2-[(2S)-7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 129421881
2-(7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 71999678
2-(5-amino-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 82345461
2-(4-aminopyrazol-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 92632010
2-(2-methyl-5-phenylmorpholin-4-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 146129636
2-(2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 3155043
2-[(2S)-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 7236802
2-[(2R)-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 6542601
4-amino-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 723405
2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 6544541
2-(3-amino-4-methylpyrrolidin-1-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 103576526
2-[(1R)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 39719201

Frequently Asked Questions

What is the IUPAC name of 2-(6-amino-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of 2-(6-amino-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(oxolan-2-ylmethyl)acetamide (CID 82025146) is 2-(6-amino-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-(6-amino-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for 2-(6-amino-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(oxolan-2-ylmethyl)acetamide is CC1CN(CC(=O)NCC2CCCO2)c2cc(N)ccc2O1.
What is the InChIKey of 2-(6-amino-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is QLLKKKONNKTOIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O3/c1-11-9-19(14-7-12(17)4-5-15(14)22-11)10-16(20)18-8-13-3-2-6-21-13/h4-5,7,11,13H,2-3,6,8-10,17H2,1H3,(H,18,20).
What are the key properties of 2-(6-amino-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(oxolan-2-ylmethyl)acetamide?
2-(6-amino-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 305.38 g/mol, XLogP of 1.15, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-amino-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 82025146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).