2-methyl-4-prop-2-enyl-6-(pyrrolidin-2-ylmethyl)-1,4-benzoxazin-3-one

C17H22N2O2 — CID 82339954

IUPAC2-methyl-4-prop-2-enyl-6-(pyrrolidin-2-ylmethyl)-1,4-benzoxazin-3-one
SMILESC=CCN1C(=O)C(C)Oc2ccc(CC3CCCN3)cc21
InChIInChI=1S/C17H22N2O2/c1-3-9-19-15-11-13(10-14-5-4-8-18-14)6-7-16(15)21-12(2)17(19)20/h3,6-7,11-12,14,18H,1,4-5,8-10H2,2H3
InChIKeyJWUNKOZXRGQCNK-UHFFFAOYSA-N
MW286.38 g/mol
LogP2.28
Rot. Bonds4

About 2-methyl-4-prop-2-enyl-6-(pyrrolidin-2-ylmethyl)-1,4-benzoxazin-3-one

2-methyl-4-prop-2-enyl-6-(pyrrolidin-2-ylmethyl)-1,4-benzoxazin-3-one (PubChem CID 82339954) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is 2-methyl-4-prop-2-enyl-6-(pyrrolidin-2-ylmethyl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2-methyl-4-prop-2-enyl-6-(pyrrolidin-2-ylmethyl)-1,4-benzoxazin-3-one
PubChem CID82339954
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Name2-methyl-4-prop-2-enyl-6-(pyrrolidin-2-ylmethyl)-1,4-benzoxazin-3-one
SMILESC=CCN1C(=O)C(C)Oc2ccc(CC3CCCN3)cc21
InChIInChI=1S/C17H22N2O2/c1-3-9-19-15-11-13(10-14-5-4-8-18-14)6-7-16(15)21-12(2)17(19)20/h3,6-7,11-12,14,18H,1,4-5,8-10H2,2H3
InChIKeyJWUNKOZXRGQCNK-UHFFFAOYSA-N
XLogP2.28
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,4-dimethyl-6-(piperidin-2-ylmethyl)-1,4-benzoxazin-3-one
CID 82339601
2-ethyl-4-propyl-6-(pyrrolidin-2-ylmethyl)-1,4-benzoxazin-3-one
CID 82339889
6-(4-aminobutyl)-2-methyl-4-prop-2-enyl-1,4-benzoxazin-3-one
CID 82339964
2-methyl-3-oxo-4-prop-2-enyl-1,4-benzoxazine-6-carbaldehyde
CID 82025247
2-methyl-4-[[(2R)-pyrrolidin-2-yl]methyl]-1,4-benzoxazin-3-one
CID 102819727
2-methyl-7-(piperidin-2-ylmethyl)-4H-1,4-benzoxazin-3-one
CID 116994900
6-(2-amino-1-hydroxypropyl)-2-methyl-4-prop-2-enyl-1,4-benzoxazin-3-one
CID 82339958
6-(1-amino-2,2,2-trifluoroethyl)-2-methyl-4-prop-2-enyl-1,4-benzoxazin-3-one
CID 82028499
2,2-dimethyl-6-(pyrrolidin-2-ylmethyl)-4H-1,4-benzoxazin-3-one
CID 82339550
6-(pyrrolidin-2-ylmethyl)-4H-1,4-benzoxazin-3-one
CID 82231447
1-[2-ethyl-6-(piperidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 82340588
2-propan-2-yl-6-(pyrrolidin-2-ylmethyl)-4H-1,4-benzoxazin-3-one
CID 82339524

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-prop-2-enyl-6-(pyrrolidin-2-ylmethyl)-1,4-benzoxazin-3-one?
The IUPAC name of 2-methyl-4-prop-2-enyl-6-(pyrrolidin-2-ylmethyl)-1,4-benzoxazin-3-one (CID 82339954) is 2-methyl-4-prop-2-enyl-6-(pyrrolidin-2-ylmethyl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 2-methyl-4-prop-2-enyl-6-(pyrrolidin-2-ylmethyl)-1,4-benzoxazin-3-one?
The canonical SMILES for 2-methyl-4-prop-2-enyl-6-(pyrrolidin-2-ylmethyl)-1,4-benzoxazin-3-one is C=CCN1C(=O)C(C)Oc2ccc(CC3CCCN3)cc21.
What is the InChIKey of 2-methyl-4-prop-2-enyl-6-(pyrrolidin-2-ylmethyl)-1,4-benzoxazin-3-one?
The InChIKey is JWUNKOZXRGQCNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-3-9-19-15-11-13(10-14-5-4-8-18-14)6-7-16(15)21-12(2)17(19)20/h3,6-7,11-12,14,18H,1,4-5,8-10H2,2H3.
What are the key properties of 2-methyl-4-prop-2-enyl-6-(pyrrolidin-2-ylmethyl)-1,4-benzoxazin-3-one?
2-methyl-4-prop-2-enyl-6-(pyrrolidin-2-ylmethyl)-1,4-benzoxazin-3-one has a molecular weight of 286.38 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-prop-2-enyl-6-(pyrrolidin-2-ylmethyl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 82339954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).