4-(3-aminopropyl)-2-ethyl-7-methyl-1,4-benzoxazin-3-one

C14H20N2O2 — CID 82142370

IUPAC4-(3-aminopropyl)-2-ethyl-7-methyl-1,4-benzoxazin-3-one
SMILESCCC1Oc2cc(C)ccc2N(CCCN)C1=O
InChIInChI=1S/C14H20N2O2/c1-3-12-14(17)16(8-4-7-15)11-6-5-10(2)9-13(11)18-12/h5-6,9,12H,3-4,7-8,15H2,1-2H3
InChIKeyFWYRWFNQYKOHHW-UHFFFAOYSA-N
MW248.33 g/mol
LogP1.85
Rot. Bonds4

About 4-(3-aminopropyl)-2-ethyl-7-methyl-1,4-benzoxazin-3-one

4-(3-aminopropyl)-2-ethyl-7-methyl-1,4-benzoxazin-3-one (PubChem CID 82142370) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 4-(3-aminopropyl)-2-ethyl-7-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-(3-aminopropyl)-2-ethyl-7-methyl-1,4-benzoxazin-3-one
PubChem CID82142370
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name4-(3-aminopropyl)-2-ethyl-7-methyl-1,4-benzoxazin-3-one
SMILESCCC1Oc2cc(C)ccc2N(CCCN)C1=O
InChIInChI=1S/C14H20N2O2/c1-3-12-14(17)16(8-4-7-15)11-6-5-10(2)9-13(11)18-12/h5-6,9,12H,3-4,7-8,15H2,1-2H3
InChIKeyFWYRWFNQYKOHHW-UHFFFAOYSA-N
XLogP1.85
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

7-(aminomethyl)-4-[3-(dimethylamino)propyl]-2-ethyl-1,4-benzoxazin-3-one
CID 82338672
7-amino-2-ethyl-4-[(4-methylphenyl)methyl]-1,4-benzoxazin-3-one
CID 82019360
4-(3-aminopropyl)-7-methyl-1,4-benzoxazin-3-one
CID 82142367
2-ethyl-7-methyl-4-[(2-phenylphenyl)methyl]-1,4-benzoxazin-3-one
CID 102222674
4-(2-aminoethyl)-2,6-diethyl-1,4-benzoxazin-3-one
CID 82142313
2-[4-[2-(dimethylamino)ethyl]-7-methyl-3-oxo-1,4-benzoxazin-2-yl]acetic acid
CID 82025800
4-ethyl-7-methyl-2-(2-oxopentyl)-1,4-benzoxazin-3-one
CID 144704127
2-[4-(2-amino-2-oxoethyl)-7-methyl-3-oxo-1,4-benzoxazin-2-yl]acetic acid
CID 82025780
methyl 2-ethyl-3-oxo-4-propyl-1,4-benzoxazine-7-carboxylate
CID 70261480
(2R)-2,4-diethyl-1,4-benzoxazin-3-one
CID 140970605
1-(3-aminopropyl)-5-methylindole-2,3-dione
CID 84622797
methyl (2R)-2,4-diethyl-3-oxo-1,4-benzoxazine-7-carboxylate
CID 10635262

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminopropyl)-2-ethyl-7-methyl-1,4-benzoxazin-3-one?
The IUPAC name of 4-(3-aminopropyl)-2-ethyl-7-methyl-1,4-benzoxazin-3-one (CID 82142370) is 4-(3-aminopropyl)-2-ethyl-7-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-(3-aminopropyl)-2-ethyl-7-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for 4-(3-aminopropyl)-2-ethyl-7-methyl-1,4-benzoxazin-3-one is CCC1Oc2cc(C)ccc2N(CCCN)C1=O.
What is the InChIKey of 4-(3-aminopropyl)-2-ethyl-7-methyl-1,4-benzoxazin-3-one?
The InChIKey is FWYRWFNQYKOHHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-3-12-14(17)16(8-4-7-15)11-6-5-10(2)9-13(11)18-12/h5-6,9,12H,3-4,7-8,15H2,1-2H3.
What are the key properties of 4-(3-aminopropyl)-2-ethyl-7-methyl-1,4-benzoxazin-3-one?
4-(3-aminopropyl)-2-ethyl-7-methyl-1,4-benzoxazin-3-one has a molecular weight of 248.33 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminopropyl)-2-ethyl-7-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 82142370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).