5-methyl-7-[methyl-[2-(methylamino)ethyl]amino]-2,3-dihydro-1,5-benzoxazepin-4-one

C14H21N3O2 — CID 82501361

IUPAC5-methyl-7-[methyl-[2-(methylamino)ethyl]amino]-2,3-dihydro-1,5-benzoxazepin-4-one
SMILESCNCCN(C)c1ccc2c(c1)N(C)C(=O)CCO2
InChIInChI=1S/C14H21N3O2/c1-15-7-8-16(2)11-4-5-13-12(10-11)17(3)14(18)6-9-19-13/h4-5,10,15H,6-9H2,1-3H3
InChIKeySXKJWTNQVYTFAS-UHFFFAOYSA-N
MW263.34 g/mol
LogP1.09
Rot. Bonds4

About 5-methyl-7-[methyl-[2-(methylamino)ethyl]amino]-2,3-dihydro-1,5-benzoxazepin-4-one

5-methyl-7-[methyl-[2-(methylamino)ethyl]amino]-2,3-dihydro-1,5-benzoxazepin-4-one (PubChem CID 82501361) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is 5-methyl-7-[methyl-[2-(methylamino)ethyl]amino]-2,3-dihydro-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name5-methyl-7-[methyl-[2-(methylamino)ethyl]amino]-2,3-dihydro-1,5-benzoxazepin-4-one
PubChem CID82501361
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Name5-methyl-7-[methyl-[2-(methylamino)ethyl]amino]-2,3-dihydro-1,5-benzoxazepin-4-one
SMILESCNCCN(C)c1ccc2c(c1)N(C)C(=O)CCO2
InChIInChI=1S/C14H21N3O2/c1-15-7-8-16(2)11-4-5-13-12(10-11)17(3)14(18)6-9-19-13/h4-5,10,15H,6-9H2,1-3H3
InChIKeySXKJWTNQVYTFAS-UHFFFAOYSA-N
XLogP1.09
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-[1-hydroxy-3-(methylamino)propyl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 82501430
6-[3-aminopropyl(methyl)amino]-4-methyl-1,4-benzoxazin-3-one
CID 82499032
6-[2-chloroethyl(methyl)amino]-4-methyl-1,4-benzoxazin-3-one
CID 115214739
5-methyl-7-[1-(methylamino)propan-2-yl]-2,3-dihydro-1,5-benzoxazepin-4-one
CID 82498737
7-[2-amino-1-(dimethylamino)ethyl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 82501354
5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-7-carbaldehyde
CID 82230292
N'-(1,3-benzodioxol-5-yl)-N,N'-dimethylethane-1,2-diamine
CID 82492500
7-(2-methoxyethylamino)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 82499150
N'-(2,3-dihydro-1-benzofuran-5-yl)-N,N'-dimethylbutane-1,4-diamine
CID 115201852
7-(1-amino-2-hydroxypropan-2-yl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 82480880
5-methyl-7-(3-methylbutyl)-2,3-dihydro-1,5-benzoxazepin-4-one
CID 156648301
7-(1-aminopropyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 82496313

Frequently Asked Questions

What is the IUPAC name of 5-methyl-7-[methyl-[2-(methylamino)ethyl]amino]-2,3-dihydro-1,5-benzoxazepin-4-one?
The IUPAC name of 5-methyl-7-[methyl-[2-(methylamino)ethyl]amino]-2,3-dihydro-1,5-benzoxazepin-4-one (CID 82501361) is 5-methyl-7-[methyl-[2-(methylamino)ethyl]amino]-2,3-dihydro-1,5-benzoxazepin-4-one.
What is the SMILES notation for 5-methyl-7-[methyl-[2-(methylamino)ethyl]amino]-2,3-dihydro-1,5-benzoxazepin-4-one?
The canonical SMILES for 5-methyl-7-[methyl-[2-(methylamino)ethyl]amino]-2,3-dihydro-1,5-benzoxazepin-4-one is CNCCN(C)c1ccc2c(c1)N(C)C(=O)CCO2.
What is the InChIKey of 5-methyl-7-[methyl-[2-(methylamino)ethyl]amino]-2,3-dihydro-1,5-benzoxazepin-4-one?
The InChIKey is SXKJWTNQVYTFAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-15-7-8-16(2)11-4-5-13-12(10-11)17(3)14(18)6-9-19-13/h4-5,10,15H,6-9H2,1-3H3.
What are the key properties of 5-methyl-7-[methyl-[2-(methylamino)ethyl]amino]-2,3-dihydro-1,5-benzoxazepin-4-one?
5-methyl-7-[methyl-[2-(methylamino)ethyl]amino]-2,3-dihydro-1,5-benzoxazepin-4-one has a molecular weight of 263.34 g/mol, XLogP of 1.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-7-[methyl-[2-(methylamino)ethyl]amino]-2,3-dihydro-1,5-benzoxazepin-4-one is sourced from PubChem (CID 82501361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).