6-[2-(azetidin-3-ylmethylamino)ethyl]-4H-1,4-benzoxazin-3-one

C14H19N3O2 — CID 115207809

IUPAC6-[2-(azetidin-3-ylmethylamino)ethyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(CCNCC3CNC3)cc2N1
InChIInChI=1S/C14H19N3O2/c18-14-9-19-13-2-1-10(5-12(13)17-14)3-4-15-6-11-7-16-8-11/h1-2,5,11,15-16H,3-4,6-9H2,(H,17,18)
InChIKeyWSCPSSNSDJSOSE-UHFFFAOYSA-N
MW261.32 g/mol
LogP0.37
Rot. Bonds5

About 6-[2-(azetidin-3-ylmethylamino)ethyl]-4H-1,4-benzoxazin-3-one

6-[2-(azetidin-3-ylmethylamino)ethyl]-4H-1,4-benzoxazin-3-one (PubChem CID 115207809) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is 6-[2-(azetidin-3-ylmethylamino)ethyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[2-(azetidin-3-ylmethylamino)ethyl]-4H-1,4-benzoxazin-3-one
PubChem CID115207809
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Name6-[2-(azetidin-3-ylmethylamino)ethyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(CCNCC3CNC3)cc2N1
InChIInChI=1S/C14H19N3O2/c18-14-9-19-13-2-1-10(5-12(13)17-14)3-4-15-6-11-7-16-8-11/h1-2,5,11,15-16H,3-4,6-9H2,(H,17,18)
InChIKeyWSCPSSNSDJSOSE-UHFFFAOYSA-N
XLogP0.37
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 50.37
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

6-[(2-phenylethylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075286
6-(azetidin-3-ylmethylamino)-4H-1,4-benzoxazin-3-one
CID 115207268
5-[2-(azetidin-3-ylmethylamino)ethyl]-1,3-dihydroindol-2-one
CID 115207779
2-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]ethylurea
CID 103075743
4-methyl-N-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]benzamide
CID 110789900
3-(4-fluorophenyl)-N-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]propanamide
CID 110789938
6-[(3,3-dimethylbutylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075822
2,2-dimethyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]propanamide
CID 110738388
N-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 110795833
2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetaldehyde
CID 91313215
6-[[(2-hydroxycyclopentyl)methylamino]methyl]-4H-1,4-benzoxazin-3-one
CID 103075647
4-(dimethylamino)-N-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]benzamide
CID 110795832

Frequently Asked Questions

What is the IUPAC name of 6-[2-(azetidin-3-ylmethylamino)ethyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[2-(azetidin-3-ylmethylamino)ethyl]-4H-1,4-benzoxazin-3-one (CID 115207809) is 6-[2-(azetidin-3-ylmethylamino)ethyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[2-(azetidin-3-ylmethylamino)ethyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[2-(azetidin-3-ylmethylamino)ethyl]-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(CCNCC3CNC3)cc2N1.
What is the InChIKey of 6-[2-(azetidin-3-ylmethylamino)ethyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is WSCPSSNSDJSOSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2/c18-14-9-19-13-2-1-10(5-12(13)17-14)3-4-15-6-11-7-16-8-11/h1-2,5,11,15-16H,3-4,6-9H2,(H,17,18).
What are the key properties of 6-[2-(azetidin-3-ylmethylamino)ethyl]-4H-1,4-benzoxazin-3-one?
6-[2-(azetidin-3-ylmethylamino)ethyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 261.32 g/mol, XLogP of 0.37, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(azetidin-3-ylmethylamino)ethyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 115207809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).