2-[7-(aminomethyl)-3-oxo-1,4-benzoxazin-4-yl]-N-butylacetamide

C15H21N3O3 — CID 82338764

IUPAC2-[7-(aminomethyl)-3-oxo-1,4-benzoxazin-4-yl]-N-butylacetamide
SMILESCCCCNC(=O)CN1C(=O)COc2cc(CN)ccc21
InChIInChI=1S/C15H21N3O3/c1-2-3-6-17-14(19)9-18-12-5-4-11(8-16)7-13(12)21-10-15(18)20/h4-5,7H,2-3,6,8-10,16H2,1H3,(H,17,19)
InChIKeySGKIZFGLYUHXDZ-UHFFFAOYSA-N
MW291.35 g/mol
LogP0.79
Rot. Bonds6

About 2-[7-(aminomethyl)-3-oxo-1,4-benzoxazin-4-yl]-N-butylacetamide

2-[7-(aminomethyl)-3-oxo-1,4-benzoxazin-4-yl]-N-butylacetamide (PubChem CID 82338764) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is 2-[7-(aminomethyl)-3-oxo-1,4-benzoxazin-4-yl]-N-butylacetamide.

Molecular Properties

Compound Name2-[7-(aminomethyl)-3-oxo-1,4-benzoxazin-4-yl]-N-butylacetamide
PubChem CID82338764
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name2-[7-(aminomethyl)-3-oxo-1,4-benzoxazin-4-yl]-N-butylacetamide
SMILESCCCCNC(=O)CN1C(=O)COc2cc(CN)ccc21
InChIInChI=1S/C15H21N3O3/c1-2-3-6-17-14(19)9-18-12-5-4-11(8-16)7-13(12)21-10-15(18)20/h4-5,7H,2-3,6,8-10,16H2,1H3,(H,17,19)
InChIKeySGKIZFGLYUHXDZ-UHFFFAOYSA-N
XLogP0.79
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-propylacetamide
CID 39043950
N-butyl-2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 15995960
propan-2-yl 2-[7-(aminomethyl)-3-oxo-1,4-benzoxazin-4-yl]acetate
CID 82338770
2-(7-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)-N-(3-phenylpropyl)acetamide
CID 46857160
2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(methylamino)ethyl]acetamide
CID 119502516
2-(7-ethyl-3-oxo-1,4-benzoxazin-4-yl)acetic acid
CID 70898644
N-butyl-2-[6-(diethylsulfamoyl)-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 122175525
N-[2-(dimethylamino)ethyl]-2-(7-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 143767409
6-[[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]hexanoic acid
CID 119220106
2-(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)-N-hexylacetamide
CID 3411032
4-hexyl-7-(hydroxymethyl)-1,4-benzoxazin-3-one
CID 82338484
2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-(2-phenylethyl)acetamide
CID 38952079

Frequently Asked Questions

What is the IUPAC name of 2-[7-(aminomethyl)-3-oxo-1,4-benzoxazin-4-yl]-N-butylacetamide?
The IUPAC name of 2-[7-(aminomethyl)-3-oxo-1,4-benzoxazin-4-yl]-N-butylacetamide (CID 82338764) is 2-[7-(aminomethyl)-3-oxo-1,4-benzoxazin-4-yl]-N-butylacetamide.
What is the SMILES notation for 2-[7-(aminomethyl)-3-oxo-1,4-benzoxazin-4-yl]-N-butylacetamide?
The canonical SMILES for 2-[7-(aminomethyl)-3-oxo-1,4-benzoxazin-4-yl]-N-butylacetamide is CCCCNC(=O)CN1C(=O)COc2cc(CN)ccc21.
What is the InChIKey of 2-[7-(aminomethyl)-3-oxo-1,4-benzoxazin-4-yl]-N-butylacetamide?
The InChIKey is SGKIZFGLYUHXDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-2-3-6-17-14(19)9-18-12-5-4-11(8-16)7-13(12)21-10-15(18)20/h4-5,7H,2-3,6,8-10,16H2,1H3,(H,17,19).
What are the key properties of 2-[7-(aminomethyl)-3-oxo-1,4-benzoxazin-4-yl]-N-butylacetamide?
2-[7-(aminomethyl)-3-oxo-1,4-benzoxazin-4-yl]-N-butylacetamide has a molecular weight of 291.35 g/mol, XLogP of 0.79, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(aminomethyl)-3-oxo-1,4-benzoxazin-4-yl]-N-butylacetamide is sourced from PubChem (CID 82338764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).