(2,4-dimethoxyphenyl)-[4-[2-(dimethylamino)ethyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]methanone

C19H29N3O4 — CID 155875347

IUPAC(2,4-dimethoxyphenyl)-[4-[2-(dimethylamino)ethyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]methanone
SMILESCOc1ccc(C(=O)N2CC3OCCN(CCN(C)C)C3C2)c(OC)c1
InChIInChI=1S/C19H29N3O4/c1-20(2)7-8-21-9-10-26-18-13-22(12-16(18)21)19(23)15-6-5-14(24-3)11-17(15)25-4/h5-6,11,16,18H,7-10,12-13H2,1-4H3
InChIKeyPCHUNAIAYREKDA-UHFFFAOYSA-N
MW363.46 g/mol
LogP0.79
Rot. Bonds6

About (2,4-dimethoxyphenyl)-[4-[2-(dimethylamino)ethyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]methanone

(2,4-dimethoxyphenyl)-[4-[2-(dimethylamino)ethyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]methanone (PubChem CID 155875347) has the molecular formula C19H29N3O4 and a molecular weight of 363.46 g/mol. Its IUPAC name is (2,4-dimethoxyphenyl)-[4-[2-(dimethylamino)ethyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]methanone.

Molecular Properties

Compound Name(2,4-dimethoxyphenyl)-[4-[2-(dimethylamino)ethyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]methanone
PubChem CID155875347
Molecular FormulaC19H29N3O4
Molecular Weight363.46 g/mol
Exact Mass363.22
IUPAC Name(2,4-dimethoxyphenyl)-[4-[2-(dimethylamino)ethyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]methanone
SMILESCOc1ccc(C(=O)N2CC3OCCN(CCN(C)C)C3C2)c(OC)c1
InChIInChI=1S/C19H29N3O4/c1-20(2)7-8-21-9-10-26-18-13-22(12-16(18)21)19(23)15-6-5-14(24-3)11-17(15)25-4/h5-6,11,16,18H,7-10,12-13H2,1-4H3
InChIKeyPCHUNAIAYREKDA-UHFFFAOYSA-N
XLogP0.79
TPSA54.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2,4-dimethoxyphenyl)-[4-[2-(dimethylamino)ethyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]methanone;formic acid
CID 155875346
(2,4-dimethoxyphenyl)-[(3S,5S)-3,5-dimethylpiperidin-1-yl]methanone
CID 789243
2-[(4aR,7aS)-6-[(4-methoxyphenyl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylethanamine
CID 97377395
[(4aR,7aS)-4-[2-(dimethylamino)ethyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-pyridazin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)
CID 155837757
1-[(4aR,7aS)-4-[2-(dimethylamino)ethyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid
CID 171694381
(4-chloropiperidin-1-yl)-(2,4-dimethoxyphenyl)methanone
CID 55183156
[3-(aminomethyl)pyrrolidin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 62063554
(4-bromopiperidin-1-yl)-(2,4-dimethoxyphenyl)methanone
CID 80661673
[3-(aminomethyl)-4-methylpiperidin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 114960668
[(4aS,7aR)-4-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-phenylmethanone
CID 124798189
(2,4-dimethoxyphenyl)-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 70787969
(2,4-dimethoxyphenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119544370

Frequently Asked Questions

What is the IUPAC name of (2,4-dimethoxyphenyl)-[4-[2-(dimethylamino)ethyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]methanone?
The IUPAC name of (2,4-dimethoxyphenyl)-[4-[2-(dimethylamino)ethyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]methanone (CID 155875347) is (2,4-dimethoxyphenyl)-[4-[2-(dimethylamino)ethyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]methanone.
What is the SMILES notation for (2,4-dimethoxyphenyl)-[4-[2-(dimethylamino)ethyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]methanone?
The canonical SMILES for (2,4-dimethoxyphenyl)-[4-[2-(dimethylamino)ethyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]methanone is COc1ccc(C(=O)N2CC3OCCN(CCN(C)C)C3C2)c(OC)c1.
What is the InChIKey of (2,4-dimethoxyphenyl)-[4-[2-(dimethylamino)ethyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]methanone?
The InChIKey is PCHUNAIAYREKDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O4/c1-20(2)7-8-21-9-10-26-18-13-22(12-16(18)21)19(23)15-6-5-14(24-3)11-17(15)25-4/h5-6,11,16,18H,7-10,12-13H2,1-4H3.
What are the key properties of (2,4-dimethoxyphenyl)-[4-[2-(dimethylamino)ethyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]methanone?
(2,4-dimethoxyphenyl)-[4-[2-(dimethylamino)ethyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]methanone has a molecular weight of 363.46 g/mol, XLogP of 0.79, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethoxyphenyl)-[4-[2-(dimethylamino)ethyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]methanone is sourced from PubChem (CID 155875347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).