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

C14H19N3O2 — CID 115207554

IUPAC6-[(azetidin-3-ylmethylamino)methyl]-2-methyl-4H-1,4-benzoxazin-3-one
SMILESCC1Oc2ccc(CNCC3CNC3)cc2NC1=O
InChIInChI=1S/C14H19N3O2/c1-9-14(18)17-12-4-10(2-3-13(12)19-9)5-15-6-11-7-16-8-11/h2-4,9,11,15-16H,5-8H2,1H3,(H,17,18)
InChIKeyMJUPYLKIFQJWQU-UHFFFAOYSA-N
MW261.32 g/mol
LogP0.71
Rot. Bonds4

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

6-[(azetidin-3-ylmethylamino)methyl]-2-methyl-4H-1,4-benzoxazin-3-one (PubChem CID 115207554) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is 6-[(azetidin-3-ylmethylamino)methyl]-2-methyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[(azetidin-3-ylmethylamino)methyl]-2-methyl-4H-1,4-benzoxazin-3-one
PubChem CID115207554
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Name6-[(azetidin-3-ylmethylamino)methyl]-2-methyl-4H-1,4-benzoxazin-3-one
SMILESCC1Oc2ccc(CNCC3CNC3)cc2NC1=O
InChIInChI=1S/C14H19N3O2/c1-9-14(18)17-12-4-10(2-3-13(12)19-9)5-15-6-11-7-16-8-11/h2-4,9,11,15-16H,5-8H2,1H3,(H,17,18)
InChIKeyMJUPYLKIFQJWQU-UHFFFAOYSA-N
XLogP0.71
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]carbamoyl chloride
CID 115194667
6-[[[3-[(benzylamino)methyl]phenyl]methylamino]methyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 22597518
3-methyl-N-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]butanamide
CID 110783616
1-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-3-propan-2-ylurea
CID 110775237
6-[(cyclobutylamino)methyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 82498131
N-[2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]acetamide
CID 110790024
2-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]acetic acid
CID 96672277
N-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]benzenesulfonamide
CID 110783688
2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)ethylcarbamothioic S-acid
CID 115170299
2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)ethylurea
CID 115168535
3-methyl-N-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]benzamide
CID 110783627
6-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 116928890

Frequently Asked Questions

What is the IUPAC name of 6-[(azetidin-3-ylmethylamino)methyl]-2-methyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[(azetidin-3-ylmethylamino)methyl]-2-methyl-4H-1,4-benzoxazin-3-one (CID 115207554) is 6-[(azetidin-3-ylmethylamino)methyl]-2-methyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[(azetidin-3-ylmethylamino)methyl]-2-methyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[(azetidin-3-ylmethylamino)methyl]-2-methyl-4H-1,4-benzoxazin-3-one is CC1Oc2ccc(CNCC3CNC3)cc2NC1=O.
What is the InChIKey of 6-[(azetidin-3-ylmethylamino)methyl]-2-methyl-4H-1,4-benzoxazin-3-one?
The InChIKey is MJUPYLKIFQJWQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2/c1-9-14(18)17-12-4-10(2-3-13(12)19-9)5-15-6-11-7-16-8-11/h2-4,9,11,15-16H,5-8H2,1H3,(H,17,18).
What are the key properties of 6-[(azetidin-3-ylmethylamino)methyl]-2-methyl-4H-1,4-benzoxazin-3-one?
6-[(azetidin-3-ylmethylamino)methyl]-2-methyl-4H-1,4-benzoxazin-3-one has a molecular weight of 261.32 g/mol, XLogP of 0.71, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(azetidin-3-ylmethylamino)methyl]-2-methyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 115207554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).