2-methyl-N-[3-(methylamino)propyl]-3-oxo-4H-1,4-benzoxazine-8-carboxamide

C14H19N3O3 — CID 119434263

IUPAC2-methyl-N-[3-(methylamino)propyl]-3-oxo-4H-1,4-benzoxazine-8-carboxamide
SMILESCNCCCNC(=O)c1cccc2c1OC(C)C(=O)N2
InChIInChI=1S/C14H19N3O3/c1-9-13(18)17-11-6-3-5-10(12(11)20-9)14(19)16-8-4-7-15-2/h3,5-6,9,15H,4,7-8H2,1-2H3,(H,16,19)(H,17,18)
InChIKeyJKAGITJQJSGOTA-UHFFFAOYSA-N
MW277.32 g/mol
LogP0.75
Rot. Bonds5

About 2-methyl-N-[3-(methylamino)propyl]-3-oxo-4H-1,4-benzoxazine-8-carboxamide

2-methyl-N-[3-(methylamino)propyl]-3-oxo-4H-1,4-benzoxazine-8-carboxamide (PubChem CID 119434263) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is 2-methyl-N-[3-(methylamino)propyl]-3-oxo-4H-1,4-benzoxazine-8-carboxamide.

Molecular Properties

Compound Name2-methyl-N-[3-(methylamino)propyl]-3-oxo-4H-1,4-benzoxazine-8-carboxamide
PubChem CID119434263
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name2-methyl-N-[3-(methylamino)propyl]-3-oxo-4H-1,4-benzoxazine-8-carboxamide
SMILESCNCCCNC(=O)c1cccc2c1OC(C)C(=O)N2
InChIInChI=1S/C14H19N3O3/c1-9-13(18)17-11-6-3-5-10(12(11)20-9)14(19)16-8-4-7-15-2/h3,5-6,9,15H,4,7-8H2,1-2H3,(H,16,19)(H,17,18)
InChIKeyJKAGITJQJSGOTA-UHFFFAOYSA-N
XLogP0.75
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-aminobutyl)-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carboxamide
CID 119499696
2-methyl-N-(2-morpholin-4-ylethyl)-3-oxo-4H-1,4-benzoxazine-8-carboxamide
CID 110701832
N-[2-(3-chlorophenyl)ethyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carboxamide
CID 110701885
2-methyl-3-oxo-N-(pyridin-4-ylmethyl)-4H-1,4-benzoxazine-8-carboxamide
CID 110701855
2-methyl-3-oxo-N-propan-2-yl-4H-1,4-benzoxazine-8-carboxamide
CID 110701815
N-(3-amino-2-methylpropyl)-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carboxamide;hydrochloride
CID 119997128
2-benzyl-3-[(2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl)amino]propanoic acid
CID 119233437
N-(3,4-dimethylphenyl)-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carboxamide
CID 110701895
N-[1-(aminomethyl)cyclopentyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carboxamide;hydrochloride
CID 119568491
N-(1-aminohexan-2-yl)-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carboxamide;hydrochloride
CID 119668796
N-(4-chlorophenyl)-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carboxamide
CID 110701906
2-methyl-3-oxo-N-pyridin-4-yl-4H-1,4-benzoxazine-8-carboxamide
CID 126805171

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[3-(methylamino)propyl]-3-oxo-4H-1,4-benzoxazine-8-carboxamide?
The IUPAC name of 2-methyl-N-[3-(methylamino)propyl]-3-oxo-4H-1,4-benzoxazine-8-carboxamide (CID 119434263) is 2-methyl-N-[3-(methylamino)propyl]-3-oxo-4H-1,4-benzoxazine-8-carboxamide.
What is the SMILES notation for 2-methyl-N-[3-(methylamino)propyl]-3-oxo-4H-1,4-benzoxazine-8-carboxamide?
The canonical SMILES for 2-methyl-N-[3-(methylamino)propyl]-3-oxo-4H-1,4-benzoxazine-8-carboxamide is CNCCCNC(=O)c1cccc2c1OC(C)C(=O)N2.
What is the InChIKey of 2-methyl-N-[3-(methylamino)propyl]-3-oxo-4H-1,4-benzoxazine-8-carboxamide?
The InChIKey is JKAGITJQJSGOTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-9-13(18)17-11-6-3-5-10(12(11)20-9)14(19)16-8-4-7-15-2/h3,5-6,9,15H,4,7-8H2,1-2H3,(H,16,19)(H,17,18).
What are the key properties of 2-methyl-N-[3-(methylamino)propyl]-3-oxo-4H-1,4-benzoxazine-8-carboxamide?
2-methyl-N-[3-(methylamino)propyl]-3-oxo-4H-1,4-benzoxazine-8-carboxamide has a molecular weight of 277.32 g/mol, XLogP of 0.75, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[3-(methylamino)propyl]-3-oxo-4H-1,4-benzoxazine-8-carboxamide is sourced from PubChem (CID 119434263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).