6-[methyl-[4-(methylamino)butyl]amino]-4H-1,4-benzoxazin-3-one

C14H21N3O2 — CID 115201828

IUPAC6-[methyl-[4-(methylamino)butyl]amino]-4H-1,4-benzoxazin-3-one
SMILESCNCCCCN(C)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C14H21N3O2/c1-15-7-3-4-8-17(2)11-5-6-13-12(9-11)16-14(18)10-19-13/h5-6,9,15H,3-4,7-8,10H2,1-2H3,(H,16,18)
InChIKeyDUVLISWETIRGHV-UHFFFAOYSA-N
MW263.34 g/mol
LogP1.45
Rot. Bonds6

About 6-[methyl-[4-(methylamino)butyl]amino]-4H-1,4-benzoxazin-3-one

6-[methyl-[4-(methylamino)butyl]amino]-4H-1,4-benzoxazin-3-one (PubChem CID 115201828) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is 6-[methyl-[4-(methylamino)butyl]amino]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[methyl-[4-(methylamino)butyl]amino]-4H-1,4-benzoxazin-3-one
PubChem CID115201828
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Name6-[methyl-[4-(methylamino)butyl]amino]-4H-1,4-benzoxazin-3-one
SMILESCNCCCCN(C)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C14H21N3O2/c1-15-7-3-4-8-17(2)11-5-6-13-12(9-11)16-14(18)10-19-13/h5-6,9,15H,3-4,7-8,10H2,1-2H3,(H,16,18)
InChIKeyDUVLISWETIRGHV-UHFFFAOYSA-N
XLogP1.45
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-[4-hydroxybutyl(methyl)amino]-4H-1,4-benzoxazin-3-one
CID 115217508
6-[2-chloroethyl(methyl)amino]-4H-1,4-benzoxazin-3-one
CID 115214737
5-[methyl-[4-(methylamino)butyl]amino]-1,3-dihydroindol-2-one
CID 115201801
N'-(2,3-dihydro-1-benzofuran-5-yl)-N,N'-dimethylbutane-1,4-diamine
CID 115201852
6-[1-hydroxy-3-(methylamino)propyl]-4H-1,4-benzoxazin-3-one
CID 82496759
6-[2-(hydroxymethyl)butyl-methylamino]-4H-1,4-benzoxazin-3-one
CID 115250676
6-[[methyl(methylaminomethyl)amino]methyl]-4H-1,4-benzoxazin-3-one
CID 115227033
N-[2-(methylamino)ethyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 62658542
6-[1-(dimethylamino)-2-sulfanylethyl]-4H-1,4-benzoxazin-3-one
CID 116908828
N,2-dimethyl-N-(3-oxo-4H-1,4-benzoxazin-6-yl)propanamide
CID 118138222
6-phosphanyl-4H-1,4-benzoxazin-3-one
CID 142138259
6-(4-aminobutylamino)-4H-1,4-benzoxazin-3-one
CID 115201016

Frequently Asked Questions

What is the IUPAC name of 6-[methyl-[4-(methylamino)butyl]amino]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[methyl-[4-(methylamino)butyl]amino]-4H-1,4-benzoxazin-3-one (CID 115201828) is 6-[methyl-[4-(methylamino)butyl]amino]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[methyl-[4-(methylamino)butyl]amino]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[methyl-[4-(methylamino)butyl]amino]-4H-1,4-benzoxazin-3-one is CNCCCCN(C)c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 6-[methyl-[4-(methylamino)butyl]amino]-4H-1,4-benzoxazin-3-one?
The InChIKey is DUVLISWETIRGHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-15-7-3-4-8-17(2)11-5-6-13-12(9-11)16-14(18)10-19-13/h5-6,9,15H,3-4,7-8,10H2,1-2H3,(H,16,18).
What are the key properties of 6-[methyl-[4-(methylamino)butyl]amino]-4H-1,4-benzoxazin-3-one?
6-[methyl-[4-(methylamino)butyl]amino]-4H-1,4-benzoxazin-3-one has a molecular weight of 263.34 g/mol, XLogP of 1.45, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[methyl-[4-(methylamino)butyl]amino]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 115201828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).