6-[methylamino(pyrrolidin-3-yl)methyl]-4H-1,4-benzoxazin-3-one

C14H19N3O2 — CID 116951071

IUPAC6-[methylamino(pyrrolidin-3-yl)methyl]-4H-1,4-benzoxazin-3-one
SMILESCNC(c1ccc2c(c1)NC(=O)CO2)C1CCNC1
InChIInChI=1S/C14H19N3O2/c1-15-14(10-4-5-16-7-10)9-2-3-12-11(6-9)17-13(18)8-19-12/h2-3,6,10,14-16H,4-5,7-8H2,1H3,(H,17,18)
InChIKeyIEXSDVDBDVLZIF-UHFFFAOYSA-N
MW261.32 g/mol
LogP0.89
Rot. Bonds3

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

6-[methylamino(pyrrolidin-3-yl)methyl]-4H-1,4-benzoxazin-3-one (PubChem CID 116951071) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is 6-[methylamino(pyrrolidin-3-yl)methyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[methylamino(pyrrolidin-3-yl)methyl]-4H-1,4-benzoxazin-3-one
PubChem CID116951071
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Name6-[methylamino(pyrrolidin-3-yl)methyl]-4H-1,4-benzoxazin-3-one
SMILESCNC(c1ccc2c(c1)NC(=O)CO2)C1CCNC1
InChIInChI=1S/C14H19N3O2/c1-15-14(10-4-5-16-7-10)9-2-3-12-11(6-9)17-13(18)8-19-12/h2-3,6,10,14-16H,4-5,7-8H2,1H3,(H,17,18)
InChIKeyIEXSDVDBDVLZIF-UHFFFAOYSA-N
XLogP0.89
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

6-[methylamino(pyrrolidin-3-yl)methyl]-3,4-dihydro-1H-quinolin-2-one
CID 116951044
6-[cyclopropyl(ethylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 43492904
2-(methylamino)-2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetaldehyde
CID 116954205
1-(1,3-benzoxazol-6-yl)-N-methyl-1-pyrrolidin-3-ylmethanamine
CID 116951082
6-[(1-aminocyclopropyl)-(methylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 116961235
6-[1-(cyclopentylamino)ethyl]-4H-1,4-benzoxazin-3-one
CID 43200721
3-methyl-5-[methylamino(pyrrolidin-3-yl)methyl]-1,3-benzoxazol-2-one
CID 116951093
6-[(1R)-1-hydroxyethyl]-4H-1,4-benzoxazin-3-one
CID 47003494
6-[3-chloro-1-(methylamino)propyl]-4H-1,4-benzoxazin-3-one
CID 116952795
6-[2,2,3,3,3-pentafluoro-1-(methylamino)propyl]-4H-1,4-benzoxazin-3-one
CID 43486562
6-[ethylamino-(2-methylcyclopropyl)methyl]-4H-1,4-benzoxazin-3-one
CID 43492910
6-[amino(cyclooctyl)methyl]-4H-1,4-benzoxazin-3-one
CID 65018254

Frequently Asked Questions

What is the IUPAC name of 6-[methylamino(pyrrolidin-3-yl)methyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[methylamino(pyrrolidin-3-yl)methyl]-4H-1,4-benzoxazin-3-one (CID 116951071) is 6-[methylamino(pyrrolidin-3-yl)methyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[methylamino(pyrrolidin-3-yl)methyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[methylamino(pyrrolidin-3-yl)methyl]-4H-1,4-benzoxazin-3-one is CNC(c1ccc2c(c1)NC(=O)CO2)C1CCNC1.
What is the InChIKey of 6-[methylamino(pyrrolidin-3-yl)methyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is IEXSDVDBDVLZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2/c1-15-14(10-4-5-16-7-10)9-2-3-12-11(6-9)17-13(18)8-19-12/h2-3,6,10,14-16H,4-5,7-8H2,1H3,(H,17,18).
What are the key properties of 6-[methylamino(pyrrolidin-3-yl)methyl]-4H-1,4-benzoxazin-3-one?
6-[methylamino(pyrrolidin-3-yl)methyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 261.32 g/mol, XLogP of 0.89, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[methylamino(pyrrolidin-3-yl)methyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 116951071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).