9-methoxy-1-(4-methoxyphenyl)-5-methyl-1,3,4,6-tetrahydro-2,5-benzoxazocine

C19H23NO3 — CID 58592458

IUPAC9-methoxy-1-(4-methoxyphenyl)-5-methyl-1,3,4,6-tetrahydro-2,5-benzoxazocine
SMILESCOc1ccc(C2OCCN(C)Cc3ccc(OC)cc32)cc1
InChIInChI=1S/C19H23NO3/c1-20-10-11-23-19(14-4-7-16(21-2)8-5-14)18-12-17(22-3)9-6-15(18)13-20/h4-9,12,19H,10-11,13H2,1-3H3
InChIKeyNSRMEQZFZDAPOM-UHFFFAOYSA-N
MW313.40 g/mol
LogP3.26
Rot. Bonds3

About 9-methoxy-1-(4-methoxyphenyl)-5-methyl-1,3,4,6-tetrahydro-2,5-benzoxazocine

9-methoxy-1-(4-methoxyphenyl)-5-methyl-1,3,4,6-tetrahydro-2,5-benzoxazocine (PubChem CID 58592458) has the molecular formula C19H23NO3 and a molecular weight of 313.40 g/mol. Its IUPAC name is 9-methoxy-1-(4-methoxyphenyl)-5-methyl-1,3,4,6-tetrahydro-2,5-benzoxazocine.

Molecular Properties

Compound Name9-methoxy-1-(4-methoxyphenyl)-5-methyl-1,3,4,6-tetrahydro-2,5-benzoxazocine
PubChem CID58592458
Molecular FormulaC19H23NO3
Molecular Weight313.40 g/mol
Exact Mass313.17
IUPAC Name9-methoxy-1-(4-methoxyphenyl)-5-methyl-1,3,4,6-tetrahydro-2,5-benzoxazocine
SMILESCOc1ccc(C2OCCN(C)Cc3ccc(OC)cc32)cc1
InChIInChI=1S/C19H23NO3/c1-20-10-11-23-19(14-4-7-16(21-2)8-5-14)18-12-17(22-3)9-6-15(18)13-20/h4-9,12,19H,10-11,13H2,1-3H3
InChIKeyNSRMEQZFZDAPOM-UHFFFAOYSA-N
XLogP3.26
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 9-methoxy-1-(4-methoxyphenyl)-5-methyl-1,3,4,6-tetrahydro-2,5-benzoxazocine with MolForge

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Related Compounds

9-bromo-1-(4-methoxyphenyl)-5-methyl-1,3,4,6-tetrahydro-2,5-benzoxazocine;9-cyclopropyl-1-(4-methoxyphenyl)-5-methyl-1,3,4,6-tetrahydro-2,5-benzoxazocine;methylcyclopropane
CID 162151551
9-bromo-1-(3-methoxyphenyl)-5-methyl-1,3,4,6-tetrahydro-2,5-benzoxazocine
CID 58592449
(1R)-8-cyclopropyl-1-(3-methoxyphenyl)-5-methyl-1,3,4,6-tetrahydro-2,5-benzoxazocine
CID 11848228
(1S)-8-cyclopropyl-1-(3-methoxyphenyl)-5-methyl-1,3,4,6-tetrahydro-2,5-benzoxazocine
CID 11848241
(2S)-2-(6-methoxynaphthalen-2-yl)propan-1-ol;5-methyl-1-phenyl-1,3,4,6-tetrahydro-2,5-benzoxazocine
CID 174552918
1-(4-methoxyphenyl)-1,3,4,6-tetrahydro-2,5-benzoxazocine-5-carbonitrile
CID 13082328
9-methoxy-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine
CID 13293117
(3aS,10bR)-8-methoxy-5-methyl-2,3,3a,4,6,10b-hexahydrofuro[3,2-d][2]benzazepine
CID 102165764
6-methoxy-N-[(4-methylmorpholin-2-yl)methyl]-2,3-dihydro-1H-inden-1-amine
CID 79367337
(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-[(2S)-4-methylmorpholin-2-yl]methanone
CID 129353319
9-isocyano-5-methyl-1-phenyl-1,3,4,6-tetrahydro-2,5-benzoxazocine;N-[(5-methyl-1-phenyl-1,3,4,6-tetrahydro-2,5-benzoxazocin-9-yl)methyl]acetamide
CID 157266926
9-methoxy-1,2,3,4,6,10b-hexahydropyrazino[2,1-a]isoindole
CID 23456506

Frequently Asked Questions

What is the IUPAC name of 9-methoxy-1-(4-methoxyphenyl)-5-methyl-1,3,4,6-tetrahydro-2,5-benzoxazocine?
The IUPAC name of 9-methoxy-1-(4-methoxyphenyl)-5-methyl-1,3,4,6-tetrahydro-2,5-benzoxazocine (CID 58592458) is 9-methoxy-1-(4-methoxyphenyl)-5-methyl-1,3,4,6-tetrahydro-2,5-benzoxazocine.
What is the SMILES notation for 9-methoxy-1-(4-methoxyphenyl)-5-methyl-1,3,4,6-tetrahydro-2,5-benzoxazocine?
The canonical SMILES for 9-methoxy-1-(4-methoxyphenyl)-5-methyl-1,3,4,6-tetrahydro-2,5-benzoxazocine is COc1ccc(C2OCCN(C)Cc3ccc(OC)cc32)cc1.
What is the InChIKey of 9-methoxy-1-(4-methoxyphenyl)-5-methyl-1,3,4,6-tetrahydro-2,5-benzoxazocine?
The InChIKey is NSRMEQZFZDAPOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO3/c1-20-10-11-23-19(14-4-7-16(21-2)8-5-14)18-12-17(22-3)9-6-15(18)13-20/h4-9,12,19H,10-11,13H2,1-3H3.
What are the key properties of 9-methoxy-1-(4-methoxyphenyl)-5-methyl-1,3,4,6-tetrahydro-2,5-benzoxazocine?
9-methoxy-1-(4-methoxyphenyl)-5-methyl-1,3,4,6-tetrahydro-2,5-benzoxazocine has a molecular weight of 313.40 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methoxy-1-(4-methoxyphenyl)-5-methyl-1,3,4,6-tetrahydro-2,5-benzoxazocine is sourced from PubChem (CID 58592458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).