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

C18H29N3O2 — CID 97377395

IUPAC2-[(4aR,7aS)-6-[(4-methoxyphenyl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylethanamine
SMILESCOc1ccc(CN2C[C@@H]3OCCN(CCN(C)C)[C@@H]3C2)cc1
InChIInChI=1S/C18H29N3O2/c1-19(2)8-9-21-10-11-23-18-14-20(13-17(18)21)12-15-4-6-16(22-3)7-5-15/h4-7,17-18H,8-14H2,1-3H3/t17-,18+/m1/s1
InChIKeyMNEKLAOOCUFVTC-MSOLQXFVSA-N
MW319.45 g/mol
LogP1.14
Rot. Bonds6

About 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

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 (PubChem CID 97377395) has the molecular formula C18H29N3O2 and a molecular weight of 319.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(4aR,7aS)-6-[(4-methoxyphenyl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylethanamine
PubChem CID97377395
Molecular FormulaC18H29N3O2
Molecular Weight319.45 g/mol
Exact Mass319.23
IUPAC Name2-[(4aR,7aS)-6-[(4-methoxyphenyl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylethanamine
SMILESCOc1ccc(CN2C[C@@H]3OCCN(CCN(C)C)[C@@H]3C2)cc1
InChIInChI=1S/C18H29N3O2/c1-19(2)8-9-21-10-11-23-18-14-20(13-17(18)21)12-15-4-6-16(22-3)7-5-15/h4-7,17-18H,8-14H2,1-3H3/t17-,18+/m1/s1
InChIKeyMNEKLAOOCUFVTC-MSOLQXFVSA-N
XLogP1.14
TPSA28.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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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
CID 155875347
(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-(1-benzylpiperidin-4-yl)-4-[(4-methoxyphenyl)methyl]morpholine
CID 129053759
(3aR,10aS)-2-[(4-methoxyphenyl)methyl]-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one
CID 125418694
(2R,6R)-4-[(4-methoxyphenyl)methyl]-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
CID 59587962
(2S,6S)-4-[(4-methoxyphenyl)methyl]-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
CID 44594006
(2S,6S)-10-ethyl-4-[(4-methoxyphenyl)methyl]-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
CID 44594143
(2R)-10-ethyl-4-[(4-methoxyphenyl)methyl]-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
CID 59587908
3-fluoro-1-[(4-methoxyphenyl)methyl]azetidine
CID 135395442
[(3aR,4S,7aR)-6-[(4-methoxyphenyl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-4-yl]-pyrrolidin-1-ylmethanone
CID 124796612
(2R)-4-[(4-methoxyphenyl)methyl]morpholine-2-carboxylic acid
CID 51441017
(2S)-4-[(4-methoxyphenyl)methyl]morpholine-2-carboxylic acid
CID 51441015

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(CN2C[C@@H]3OCCN(CCN(C)C)[C@@H]3C2)cc1.
What is the InChIKey of 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?
The InChIKey is MNEKLAOOCUFVTC-MSOLQXFVSA-N. The full InChI is InChI=1S/C18H29N3O2/c1-19(2)8-9-21-10-11-23-18-14-20(13-17(18)21)12-15-4-6-16(22-3)7-5-15/h4-7,17-18H,8-14H2,1-3H3/t17-,18+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 319.45 g/mol, XLogP of 1.14, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 97377395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).