3-(1,3-benzodioxol-5-ylmethyl)-5,7-dimethyl-2,4-dihydro-1,3-benzoxazine

C18H19NO3 — CID 866777

IUPAC3-(1,3-benzodioxol-5-ylmethyl)-5,7-dimethyl-2,4-dihydro-1,3-benzoxazine
SMILESCc1cc(C)c2c(c1)OCN(Cc1ccc3c(c1)OCO3)C2
InChIInChI=1S/C18H19NO3/c1-12-5-13(2)15-9-19(10-20-17(15)6-12)8-14-3-4-16-18(7-14)22-11-21-16/h3-7H,8-11H2,1-2H3
InChIKeyVQZKWQIGPOUMPX-UHFFFAOYSA-N
MW297.35 g/mol
LogP3.38
Rot. Bonds2

About 3-(1,3-benzodioxol-5-ylmethyl)-5,7-dimethyl-2,4-dihydro-1,3-benzoxazine

3-(1,3-benzodioxol-5-ylmethyl)-5,7-dimethyl-2,4-dihydro-1,3-benzoxazine (PubChem CID 866777) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethyl)-5,7-dimethyl-2,4-dihydro-1,3-benzoxazine.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethyl)-5,7-dimethyl-2,4-dihydro-1,3-benzoxazine
PubChem CID866777
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC Name3-(1,3-benzodioxol-5-ylmethyl)-5,7-dimethyl-2,4-dihydro-1,3-benzoxazine
SMILESCc1cc(C)c2c(c1)OCN(Cc1ccc3c(c1)OCO3)C2
InChIInChI=1S/C18H19NO3/c1-12-5-13(2)15-9-19(10-20-17(15)6-12)8-14-3-4-16-18(7-14)22-11-21-16/h3-7H,8-11H2,1-2H3
InChIKeyVQZKWQIGPOUMPX-UHFFFAOYSA-N
XLogP3.38
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-(1,3-benzodioxol-5-ylmethyl)-5,7-dimethyl-2,4-dihydro-1,3-benzoxazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-4-hydroxypiperazine
CID 130380752
(2Z)-8-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(diethylamino)phenyl]methylidene]-4-methyl-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one
CID 95026612
1-(1,3-benzodioxol-5-ylmethyl)azepane
CID 765340
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxo-N-(2,4,6-trimethylphenyl)acetamide
CID 44902587
(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2,4,6-trimethylphenoxy)propan-2-ol
CID 1039041
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2,4-dimethylphenyl)sulfanylethanone
CID 8786919
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2,3,5-trimethylphenoxy)ethanone
CID 2936175
N-[1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-oxopropan-2-yl]-2,4,6-trimethylbenzenesulfonamide
CID 42696619
1-(1,3-benzodioxol-5-ylmethyl)-2-methylimidazole
CID 45097499
4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-5-methyl-1,2-oxazole
CID 121174182
5-methyl-1,3-benzodioxole
CID 142082223
(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2,3,5-trimethylphenoxy)propan-1-one
CID 94019495

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-5,7-dimethyl-2,4-dihydro-1,3-benzoxazine?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-5,7-dimethyl-2,4-dihydro-1,3-benzoxazine (CID 866777) is 3-(1,3-benzodioxol-5-ylmethyl)-5,7-dimethyl-2,4-dihydro-1,3-benzoxazine.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethyl)-5,7-dimethyl-2,4-dihydro-1,3-benzoxazine?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethyl)-5,7-dimethyl-2,4-dihydro-1,3-benzoxazine is Cc1cc(C)c2c(c1)OCN(Cc1ccc3c(c1)OCO3)C2.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethyl)-5,7-dimethyl-2,4-dihydro-1,3-benzoxazine?
The InChIKey is VQZKWQIGPOUMPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3/c1-12-5-13(2)15-9-19(10-20-17(15)6-12)8-14-3-4-16-18(7-14)22-11-21-16/h3-7H,8-11H2,1-2H3.
What are the key properties of 3-(1,3-benzodioxol-5-ylmethyl)-5,7-dimethyl-2,4-dihydro-1,3-benzoxazine?
3-(1,3-benzodioxol-5-ylmethyl)-5,7-dimethyl-2,4-dihydro-1,3-benzoxazine has a molecular weight of 297.35 g/mol, XLogP of 3.38, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylmethyl)-5,7-dimethyl-2,4-dihydro-1,3-benzoxazine is sourced from PubChem (CID 866777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).