6-[3-[bis(prop-2-enyl)amino]-1-hydroxypropyl]-4-methyl-1,4-benzoxazin-3-one

C18H24N2O3 — CID 110830665

IUPAC6-[3-[bis(prop-2-enyl)amino]-1-hydroxypropyl]-4-methyl-1,4-benzoxazin-3-one
SMILESC=CCN(CC=C)CCC(O)c1ccc2c(c1)N(C)C(=O)CO2
InChIInChI=1S/C18H24N2O3/c1-4-9-20(10-5-2)11-8-16(21)14-6-7-17-15(12-14)19(3)18(22)13-23-17/h4-7,12,16,21H,1-2,8-11,13H2,3H3
InChIKeyUOOCNVUSXBRFFU-UHFFFAOYSA-N
MW316.40 g/mol
LogP2.14
Rot. Bonds8

About 6-[3-[bis(prop-2-enyl)amino]-1-hydroxypropyl]-4-methyl-1,4-benzoxazin-3-one

6-[3-[bis(prop-2-enyl)amino]-1-hydroxypropyl]-4-methyl-1,4-benzoxazin-3-one (PubChem CID 110830665) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is 6-[3-[bis(prop-2-enyl)amino]-1-hydroxypropyl]-4-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[3-[bis(prop-2-enyl)amino]-1-hydroxypropyl]-4-methyl-1,4-benzoxazin-3-one
PubChem CID110830665
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Name6-[3-[bis(prop-2-enyl)amino]-1-hydroxypropyl]-4-methyl-1,4-benzoxazin-3-one
SMILESC=CCN(CC=C)CCC(O)c1ccc2c(c1)N(C)C(=O)CO2
InChIInChI=1S/C18H24N2O3/c1-4-9-20(10-5-2)11-8-16(21)14-6-7-17-15(12-14)19(3)18(22)13-23-17/h4-7,12,16,21H,1-2,8-11,13H2,3H3
InChIKeyUOOCNVUSXBRFFU-UHFFFAOYSA-N
XLogP2.14
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

6-[3-[ethyl(2-hydroxyethyl)amino]-1-hydroxypropyl]-4-methyl-1,4-benzoxazin-3-one
CID 110830595
6-[1-hydroxy-2-[2-hydroxyethyl(methyl)amino]ethyl]-4-methyl-1,4-benzoxazin-3-one
CID 82216223
6-(2-amino-1-hydroxy-2-methylpropyl)-4-methyl-1,4-benzoxazin-3-one
CID 116836099
6-(1-amino-2-hydroxypropyl)-4-methyl-1,4-benzoxazin-3-one
CID 116859583
ethyl 2-hydroxy-2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)acetate
CID 117416741
2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)propanoic acid
CID 82496514
6-(1,2-diaminoethyl)-4-methyl-1,4-benzoxazin-3-one
CID 116855498
methyl 2-amino-2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)acetate
CID 116856936
4-methyl-6-[3-methyl-1-(methylamino)butan-2-yl]-1,4-benzoxazin-3-one
CID 116964341
7-[1-hydroxy-3-(methylamino)propyl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 82501430
6-[dimethylamino(sulfanyl)methyl]-4-methyl-1,4-benzoxazin-3-one
CID 116909435
6-(1,4-diamino-2-methylbutyl)-4-methyl-1,4-benzoxazin-3-one
CID 116934050

Frequently Asked Questions

What is the IUPAC name of 6-[3-[bis(prop-2-enyl)amino]-1-hydroxypropyl]-4-methyl-1,4-benzoxazin-3-one?
The IUPAC name of 6-[3-[bis(prop-2-enyl)amino]-1-hydroxypropyl]-4-methyl-1,4-benzoxazin-3-one (CID 110830665) is 6-[3-[bis(prop-2-enyl)amino]-1-hydroxypropyl]-4-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[3-[bis(prop-2-enyl)amino]-1-hydroxypropyl]-4-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[3-[bis(prop-2-enyl)amino]-1-hydroxypropyl]-4-methyl-1,4-benzoxazin-3-one is C=CCN(CC=C)CCC(O)c1ccc2c(c1)N(C)C(=O)CO2.
What is the InChIKey of 6-[3-[bis(prop-2-enyl)amino]-1-hydroxypropyl]-4-methyl-1,4-benzoxazin-3-one?
The InChIKey is UOOCNVUSXBRFFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O3/c1-4-9-20(10-5-2)11-8-16(21)14-6-7-17-15(12-14)19(3)18(22)13-23-17/h4-7,12,16,21H,1-2,8-11,13H2,3H3.
What are the key properties of 6-[3-[bis(prop-2-enyl)amino]-1-hydroxypropyl]-4-methyl-1,4-benzoxazin-3-one?
6-[3-[bis(prop-2-enyl)amino]-1-hydroxypropyl]-4-methyl-1,4-benzoxazin-3-one has a molecular weight of 316.40 g/mol, XLogP of 2.14, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[bis(prop-2-enyl)amino]-1-hydroxypropyl]-4-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 110830665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).