6-[1-amino-2-(cyclopropylamino)ethyl]-4-methyl-1,4-benzoxazin-3-one

C14H19N3O2 — CID 116935208

IUPAC6-[1-amino-2-(cyclopropylamino)ethyl]-4-methyl-1,4-benzoxazin-3-one
SMILESCN1C(=O)COc2ccc(C(N)CNC3CC3)cc21
InChIInChI=1S/C14H19N3O2/c1-17-12-6-9(11(15)7-16-10-3-4-10)2-5-13(12)19-8-14(17)18/h2,5-6,10-11,16H,3-4,7-8,15H2,1H3
InChIKeySZYGTPFGNSVNBC-UHFFFAOYSA-N
MW261.32 g/mol
LogP0.79
Rot. Bonds4

About 6-[1-amino-2-(cyclopropylamino)ethyl]-4-methyl-1,4-benzoxazin-3-one

6-[1-amino-2-(cyclopropylamino)ethyl]-4-methyl-1,4-benzoxazin-3-one (PubChem CID 116935208) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is 6-[1-amino-2-(cyclopropylamino)ethyl]-4-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[1-amino-2-(cyclopropylamino)ethyl]-4-methyl-1,4-benzoxazin-3-one
PubChem CID116935208
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Name6-[1-amino-2-(cyclopropylamino)ethyl]-4-methyl-1,4-benzoxazin-3-one
SMILESCN1C(=O)COc2ccc(C(N)CNC3CC3)cc21
InChIInChI=1S/C14H19N3O2/c1-17-12-6-9(11(15)7-16-10-3-4-10)2-5-13(12)19-8-14(17)18/h2,5-6,10-11,16H,3-4,7-8,15H2,1H3
InChIKeySZYGTPFGNSVNBC-UHFFFAOYSA-N
XLogP0.79
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-(1,2-diaminoethyl)-4-methyl-1,4-benzoxazin-3-one
CID 116855498
methyl 2-amino-2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)acetate
CID 116856936
6-[1,2-bis(methylamino)ethyl]-4-methyl-1,4-benzoxazin-3-one
CID 116947950
6-[3-amino-1-(methylamino)butyl]-4-methyl-1,4-benzoxazin-3-one
CID 116948897
6-(1-amino-2-hydroxypropyl)-4-methyl-1,4-benzoxazin-3-one
CID 116859583
4-methyl-6-[1-(methylamino)butan-2-yl]-1,4-benzoxazin-3-one
CID 116964717
4-methyl-6-[3-methyl-1-(methylamino)butan-2-yl]-1,4-benzoxazin-3-one
CID 116964341
6-(1,4-diamino-2-methylbutyl)-4-methyl-1,4-benzoxazin-3-one
CID 116934050
methyl 2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butanoate
CID 116964415
6-(2-amino-1-hydroxy-2-methylpropyl)-4-methyl-1,4-benzoxazin-3-one
CID 116836099
2-[amino-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]butanenitrile
CID 116946210
6-[dimethylamino(sulfanyl)methyl]-4-methyl-1,4-benzoxazin-3-one
CID 116909435

Frequently Asked Questions

What is the IUPAC name of 6-[1-amino-2-(cyclopropylamino)ethyl]-4-methyl-1,4-benzoxazin-3-one?
The IUPAC name of 6-[1-amino-2-(cyclopropylamino)ethyl]-4-methyl-1,4-benzoxazin-3-one (CID 116935208) is 6-[1-amino-2-(cyclopropylamino)ethyl]-4-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[1-amino-2-(cyclopropylamino)ethyl]-4-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[1-amino-2-(cyclopropylamino)ethyl]-4-methyl-1,4-benzoxazin-3-one is CN1C(=O)COc2ccc(C(N)CNC3CC3)cc21.
What is the InChIKey of 6-[1-amino-2-(cyclopropylamino)ethyl]-4-methyl-1,4-benzoxazin-3-one?
The InChIKey is SZYGTPFGNSVNBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2/c1-17-12-6-9(11(15)7-16-10-3-4-10)2-5-13(12)19-8-14(17)18/h2,5-6,10-11,16H,3-4,7-8,15H2,1H3.
What are the key properties of 6-[1-amino-2-(cyclopropylamino)ethyl]-4-methyl-1,4-benzoxazin-3-one?
6-[1-amino-2-(cyclopropylamino)ethyl]-4-methyl-1,4-benzoxazin-3-one has a molecular weight of 261.32 g/mol, XLogP of 0.79, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-amino-2-(cyclopropylamino)ethyl]-4-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 116935208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).