6-(2,3-diaminopropylamino)-4-methyl-1,4-benzoxazin-3-one

C12H18N4O2 — CID 115119417

IUPAC6-(2,3-diaminopropylamino)-4-methyl-1,4-benzoxazin-3-one
SMILESCN1C(=O)COc2ccc(NCC(N)CN)cc21
InChIInChI=1S/C12H18N4O2/c1-16-10-4-9(15-6-8(14)5-13)2-3-11(10)18-7-12(16)17/h2-4,8,15H,5-7,13-14H2,1H3
InChIKeyXTNJZHVGYAJZAN-UHFFFAOYSA-N
MW250.30 g/mol
LogP-0.26
Rot. Bonds4

About 6-(2,3-diaminopropylamino)-4-methyl-1,4-benzoxazin-3-one

6-(2,3-diaminopropylamino)-4-methyl-1,4-benzoxazin-3-one (PubChem CID 115119417) has the molecular formula C12H18N4O2 and a molecular weight of 250.30 g/mol. Its IUPAC name is 6-(2,3-diaminopropylamino)-4-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(2,3-diaminopropylamino)-4-methyl-1,4-benzoxazin-3-one
PubChem CID115119417
Molecular FormulaC12H18N4O2
Molecular Weight250.30 g/mol
Exact Mass250.14
IUPAC Name6-(2,3-diaminopropylamino)-4-methyl-1,4-benzoxazin-3-one
SMILESCN1C(=O)COc2ccc(NCC(N)CN)cc21
InChIInChI=1S/C12H18N4O2/c1-16-10-4-9(15-6-8(14)5-13)2-3-11(10)18-7-12(16)17/h2-4,8,15H,5-7,13-14H2,1H3
InChIKeyXTNJZHVGYAJZAN-UHFFFAOYSA-N
XLogP-0.26
TPSA93.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 5-0.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

6-[(4-amino-3-methylbutyl)amino]-4-methyl-1,4-benzoxazin-3-one
CID 115202971
6-[2-(hydroxymethyl)butylamino]-4-methyl-1,4-benzoxazin-3-one
CID 115250542
2-amino-3-hydroxy-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)propanamide
CID 115179617
6-(1,2-diaminoethyl)-4-methyl-1,4-benzoxazin-3-one
CID 116855498
(2S)-2-amino-3,3-dimethyl-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butanamide;hydrochloride
CID 119781420
3-amino-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butanamide;hydrochloride
CID 119781434
6-(2-methoxyethylamino)-4-methyl-1,4-benzoxazin-3-one
CID 82496765
methyl 3-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)amino]propanoate
CID 82316757
4-amino-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butanamide
CID 82501321
2-amino-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)pentanamide;hydrochloride
CID 119322353
2-(2-aminoethylsulfanyl)-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)acetamide
CID 84553125
4-hydroxy-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butanamide
CID 115162804

Frequently Asked Questions

What is the IUPAC name of 6-(2,3-diaminopropylamino)-4-methyl-1,4-benzoxazin-3-one?
The IUPAC name of 6-(2,3-diaminopropylamino)-4-methyl-1,4-benzoxazin-3-one (CID 115119417) is 6-(2,3-diaminopropylamino)-4-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(2,3-diaminopropylamino)-4-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(2,3-diaminopropylamino)-4-methyl-1,4-benzoxazin-3-one is CN1C(=O)COc2ccc(NCC(N)CN)cc21.
What is the InChIKey of 6-(2,3-diaminopropylamino)-4-methyl-1,4-benzoxazin-3-one?
The InChIKey is XTNJZHVGYAJZAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O2/c1-16-10-4-9(15-6-8(14)5-13)2-3-11(10)18-7-12(16)17/h2-4,8,15H,5-7,13-14H2,1H3.
What are the key properties of 6-(2,3-diaminopropylamino)-4-methyl-1,4-benzoxazin-3-one?
6-(2,3-diaminopropylamino)-4-methyl-1,4-benzoxazin-3-one has a molecular weight of 250.30 g/mol, XLogP of -0.26, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3-diaminopropylamino)-4-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 115119417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).