1-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-2-[methyl(pyridin-4-ylmethyl)amino]ethanone

C20H25N3O3 — CID 77090071

IUPAC1-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-2-[methyl(pyridin-4-ylmethyl)amino]ethanone
SMILESCOc1cccc2c1OCCCN(C(=O)CN(C)Cc1ccncc1)C2
InChIInChI=1S/C20H25N3O3/c1-22(13-16-7-9-21-10-8-16)15-19(24)23-11-4-12-26-20-17(14-23)5-3-6-18(20)25-2/h3,5-10H,4,11-15H2,1-2H3
InChIKeyXQFRAZCBGRTWGD-UHFFFAOYSA-N
MW355.44 g/mol
LogP2.33
Rot. Bonds5

About 1-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-2-[methyl(pyridin-4-ylmethyl)amino]ethanone

1-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-2-[methyl(pyridin-4-ylmethyl)amino]ethanone (PubChem CID 77090071) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is 1-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-2-[methyl(pyridin-4-ylmethyl)amino]ethanone.

Molecular Properties

Compound Name1-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-2-[methyl(pyridin-4-ylmethyl)amino]ethanone
PubChem CID77090071
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Name1-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-2-[methyl(pyridin-4-ylmethyl)amino]ethanone
SMILESCOc1cccc2c1OCCCN(C(=O)CN(C)Cc1ccncc1)C2
InChIInChI=1S/C20H25N3O3/c1-22(13-16-7-9-21-10-8-16)15-19(24)23-11-4-12-26-20-17(14-23)5-3-6-18(20)25-2/h3,5-10H,4,11-15H2,1-2H3
InChIKeyXQFRAZCBGRTWGD-UHFFFAOYSA-N
XLogP2.33
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-2-[methyl(pyridin-4-ylmethyl)amino]ethanone with MolForge

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Related Compounds

3-[2-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-2-oxoethyl]imidazolidine-2,4-dione
CID 72925186
2,3-dihydro-1-benzofuran-2-yl-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)methanone
CID 77084904
1-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone
CID 131904264
10-methoxy-N-[(2R)-4-pyrazol-1-ylbutan-2-yl]-2,3,4,6-tetrahydro-1,5-benzoxazocine-5-carboxamide
CID 126426430
1-[2-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocine-5-carbonyl)phenyl]ethanone
CID 77091655
(2R)-2-amino-1-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-4-methylpentan-1-one
CID 56878940
1-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-2-[[(2S)-oxan-2-yl]methoxy]ethanone
CID 124757689
(2S)-1-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-2-(1,2,4-triazol-1-yl)propan-1-one
CID 99943592
1-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-2-(1-methylpyrrol-2-yl)ethane-1,2-dione
CID 77083454
5-ethyl-5-[3-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-3-oxopropyl]pyrrolidin-2-one
CID 45194520
2,5-dihydro-1H-pyrrol-2-yl-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)methanone
CID 122564327
2-[methyl(pyridin-4-ylmethyl)amino]-1-piperazin-1-ylethanone
CID 61018269

Frequently Asked Questions

What is the IUPAC name of 1-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-2-[methyl(pyridin-4-ylmethyl)amino]ethanone?
The IUPAC name of 1-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-2-[methyl(pyridin-4-ylmethyl)amino]ethanone (CID 77090071) is 1-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-2-[methyl(pyridin-4-ylmethyl)amino]ethanone.
What is the SMILES notation for 1-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-2-[methyl(pyridin-4-ylmethyl)amino]ethanone?
The canonical SMILES for 1-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-2-[methyl(pyridin-4-ylmethyl)amino]ethanone is COc1cccc2c1OCCCN(C(=O)CN(C)Cc1ccncc1)C2.
What is the InChIKey of 1-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-2-[methyl(pyridin-4-ylmethyl)amino]ethanone?
The InChIKey is XQFRAZCBGRTWGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-22(13-16-7-9-21-10-8-16)15-19(24)23-11-4-12-26-20-17(14-23)5-3-6-18(20)25-2/h3,5-10H,4,11-15H2,1-2H3.
What are the key properties of 1-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-2-[methyl(pyridin-4-ylmethyl)amino]ethanone?
1-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-2-[methyl(pyridin-4-ylmethyl)amino]ethanone has a molecular weight of 355.44 g/mol, XLogP of 2.33, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-2-[methyl(pyridin-4-ylmethyl)amino]ethanone is sourced from PubChem (CID 77090071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).