2-[7-(aminomethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N-(2-methoxyethyl)acetamide

C14H21N3O3 — CID 82339228

IUPAC2-[7-(aminomethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)CN1CCOc2cc(CN)ccc21
InChIInChI=1S/C14H21N3O3/c1-19-6-4-16-14(18)10-17-5-7-20-13-8-11(9-15)2-3-12(13)17/h2-3,8H,4-7,9-10,15H2,1H3,(H,16,18)
InChIKeyOOMXJBXPIRUUNP-UHFFFAOYSA-N
MW279.34 g/mol
LogP0.11
Rot. Bonds6

About 2-[7-(aminomethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N-(2-methoxyethyl)acetamide

2-[7-(aminomethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N-(2-methoxyethyl)acetamide (PubChem CID 82339228) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-[7-(aminomethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-[7-(aminomethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N-(2-methoxyethyl)acetamide
PubChem CID82339228
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name2-[7-(aminomethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)CN1CCOc2cc(CN)ccc21
InChIInChI=1S/C14H21N3O3/c1-19-6-4-16-14(18)10-17-5-7-20-13-8-11(9-15)2-3-12(13)17/h2-3,8H,4-7,9-10,15H2,1H3,(H,16,18)
InChIKeyOOMXJBXPIRUUNP-UHFFFAOYSA-N
XLogP0.11
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[7-(aminomethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N-(4-chloro-2-methoxy-5-methylphenyl)acetamide
CID 167855453
(4-propyl-2,3-dihydro-1,4-benzoxazin-7-yl)methanamine
CID 82339274
2-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[(4-methoxyphenyl)methyl]acetamide
CID 110754901
2-(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(3-phenylpropyl)acetamide
CID 86972389
methyl 2-(7-propan-2-yl-2,3-dihydro-1,4-benzoxazin-4-yl)acetate
CID 167447244
2-[7-(aminomethyl)-3-oxo-1,4-benzoxazin-4-yl]-N-butylacetamide
CID 82338764
propyl 2-[7-(aminomethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propanoate
CID 82339248
[7-(aminomethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-(4-methoxyphenyl)methanone
CID 82339416
N-(2-methoxyethyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide
CID 53016747
1-[7-(aminomethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-ethylbutan-1-one
CID 82339400
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(2-methoxyethylamino)-2-oxoethyl]propanamide
CID 30542602
2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(2-methoxyethyl)acetamide
CID 39067403

Frequently Asked Questions

What is the IUPAC name of 2-[7-(aminomethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N-(2-methoxyethyl)acetamide?
The IUPAC name of 2-[7-(aminomethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N-(2-methoxyethyl)acetamide (CID 82339228) is 2-[7-(aminomethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-[7-(aminomethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N-(2-methoxyethyl)acetamide?
The canonical SMILES for 2-[7-(aminomethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N-(2-methoxyethyl)acetamide is COCCNC(=O)CN1CCOc2cc(CN)ccc21.
What is the InChIKey of 2-[7-(aminomethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N-(2-methoxyethyl)acetamide?
The InChIKey is OOMXJBXPIRUUNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-19-6-4-16-14(18)10-17-5-7-20-13-8-11(9-15)2-3-12(13)17/h2-3,8H,4-7,9-10,15H2,1H3,(H,16,18).
What are the key properties of 2-[7-(aminomethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N-(2-methoxyethyl)acetamide?
2-[7-(aminomethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N-(2-methoxyethyl)acetamide has a molecular weight of 279.34 g/mol, XLogP of 0.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(aminomethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 82339228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).