[3-(2,2-dimethylpropyl)phenyl]-(7-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone

C21H25NO2 — CID 118372464

IUPAC[3-(2,2-dimethylpropyl)phenyl]-(7-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone
SMILESCc1ccc2c(c1)OCCN2C(=O)c1cccc(CC(C)(C)C)c1
InChIInChI=1S/C21H25NO2/c1-15-8-9-18-19(12-15)24-11-10-22(18)20(23)17-7-5-6-16(13-17)14-21(2,3)4/h5-9,12-13H,10-11,14H2,1-4H3
InChIKeyCFCYKZRLSNSAHW-UHFFFAOYSA-N
MW323.44 g/mol
LogP4.62
Rot. Bonds2

About [3-(2,2-dimethylpropyl)phenyl]-(7-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone

[3-(2,2-dimethylpropyl)phenyl]-(7-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone (PubChem CID 118372464) has the molecular formula C21H25NO2 and a molecular weight of 323.44 g/mol. Its IUPAC name is [3-(2,2-dimethylpropyl)phenyl]-(7-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone.

Molecular Properties

Compound Name[3-(2,2-dimethylpropyl)phenyl]-(7-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone
PubChem CID118372464
Molecular FormulaC21H25NO2
Molecular Weight323.44 g/mol
Exact Mass323.19
IUPAC Name[3-(2,2-dimethylpropyl)phenyl]-(7-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone
SMILESCc1ccc2c(c1)OCCN2C(=O)c1cccc(CC(C)(C)C)c1
InChIInChI=1S/C21H25NO2/c1-15-8-9-18-19(12-15)24-11-10-22(18)20(23)17-7-5-6-16(13-17)14-21(2,3)4/h5-9,12-13H,10-11,14H2,1-4H3
InChIKeyCFCYKZRLSNSAHW-UHFFFAOYSA-N
XLogP4.62
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [3-(2,2-dimethylpropyl)phenyl]-(7-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone with MolForge

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Related Compounds

(7-bromo-2,3-dihydro-1,4-benzoxazin-4-yl)-(3-methylphenyl)methanone
CID 84609317
3-amino-1-(7-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-one
CID 83632908
(7-bromo-2,3-dihydro-1,4-benzoxazin-4-yl)-(4-methylphenyl)methanone
CID 84609318
3-amino-2-methyl-1-(7-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)butan-1-one
CID 120501103
3-[(7-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]benzoic acid
CID 122034197
(4-imidazol-1-ylphenyl)-(7-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone
CID 71874012
3-(methylamino)-1-(7-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-one
CID 83632912
(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-pyridin-3-ylmethanone
CID 110639185
4-methyl-5-(7-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)-1H-pyridin-2-one
CID 71919825
2-(1-hydroxycyclopentyl)-1-(7-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 111540324
(7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)-pyridin-3-ylmethanone
CID 82299169
(4-methoxyphenyl)-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone
CID 110639161

Frequently Asked Questions

What is the IUPAC name of [3-(2,2-dimethylpropyl)phenyl]-(7-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone?
The IUPAC name of [3-(2,2-dimethylpropyl)phenyl]-(7-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone (CID 118372464) is [3-(2,2-dimethylpropyl)phenyl]-(7-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone.
What is the SMILES notation for [3-(2,2-dimethylpropyl)phenyl]-(7-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone?
The canonical SMILES for [3-(2,2-dimethylpropyl)phenyl]-(7-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone is Cc1ccc2c(c1)OCCN2C(=O)c1cccc(CC(C)(C)C)c1.
What is the InChIKey of [3-(2,2-dimethylpropyl)phenyl]-(7-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone?
The InChIKey is CFCYKZRLSNSAHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO2/c1-15-8-9-18-19(12-15)24-11-10-22(18)20(23)17-7-5-6-16(13-17)14-21(2,3)4/h5-9,12-13H,10-11,14H2,1-4H3.
What are the key properties of [3-(2,2-dimethylpropyl)phenyl]-(7-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone?
[3-(2,2-dimethylpropyl)phenyl]-(7-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone has a molecular weight of 323.44 g/mol, XLogP of 4.62, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,2-dimethylpropyl)phenyl]-(7-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone is sourced from PubChem (CID 118372464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).