3-[2-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-2-oxoethyl]imidazolidine-2,4-dione

C16H19N3O5 — CID 72925186

IUPAC3-[2-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-2-oxoethyl]imidazolidine-2,4-dione
SMILESCOc1cccc2c1OCCCN(C(=O)CN1C(=O)CNC1=O)C2
InChIInChI=1S/C16H19N3O5/c1-23-12-5-2-4-11-9-18(6-3-7-24-15(11)12)14(21)10-19-13(20)8-17-16(19)22/h2,4-5H,3,6-10H2,1H3,(H,17,22)
InChIKeyIZUKKHADPLZLLO-UHFFFAOYSA-N
MW333.34 g/mol
LogP0.36
Rot. Bonds3

About 3-[2-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-2-oxoethyl]imidazolidine-2,4-dione

3-[2-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-2-oxoethyl]imidazolidine-2,4-dione (PubChem CID 72925186) has the molecular formula C16H19N3O5 and a molecular weight of 333.34 g/mol. Its IUPAC name is 3-[2-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-2-oxoethyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[2-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-2-oxoethyl]imidazolidine-2,4-dione
PubChem CID72925186
Molecular FormulaC16H19N3O5
Molecular Weight333.34 g/mol
Exact Mass333.13
IUPAC Name3-[2-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-2-oxoethyl]imidazolidine-2,4-dione
SMILESCOc1cccc2c1OCCCN(C(=O)CN1C(=O)CNC1=O)C2
InChIInChI=1S/C16H19N3O5/c1-23-12-5-2-4-11-9-18(6-3-7-24-15(11)12)14(21)10-19-13(20)8-17-16(19)22/h2,4-5H,3,6-10H2,1H3,(H,17,22)
InChIKeyIZUKKHADPLZLLO-UHFFFAOYSA-N
XLogP0.36
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]imidazolidine-2,4-dione
CID 110686739
1-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-2-[methyl(pyridin-4-ylmethyl)amino]ethanone
CID 77090071
5-ethyl-5-[3-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-3-oxopropyl]pyrrolidin-2-one
CID 45194520
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
2,5-dihydro-1H-pyrrol-2-yl-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)methanone
CID 122564327
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
1-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-2-(1-methylpyrrol-2-yl)ethane-1,2-dione
CID 77083454
2,3-dihydro-1-benzofuran-2-yl-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)methanone
CID 77084904
(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-[4-[(3R)-piperidin-3-yl]phenyl]methanone
CID 97198645
4-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocine-5-carbonyl)-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
CID 131943570

Frequently Asked Questions

What is the IUPAC name of 3-[2-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-2-oxoethyl]imidazolidine-2,4-dione?
The IUPAC name of 3-[2-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-2-oxoethyl]imidazolidine-2,4-dione (CID 72925186) is 3-[2-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-2-oxoethyl]imidazolidine-2,4-dione.
What is the SMILES notation for 3-[2-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-2-oxoethyl]imidazolidine-2,4-dione?
The canonical SMILES for 3-[2-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-2-oxoethyl]imidazolidine-2,4-dione is COc1cccc2c1OCCCN(C(=O)CN1C(=O)CNC1=O)C2.
What is the InChIKey of 3-[2-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-2-oxoethyl]imidazolidine-2,4-dione?
The InChIKey is IZUKKHADPLZLLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O5/c1-23-12-5-2-4-11-9-18(6-3-7-24-15(11)12)14(21)10-19-13(20)8-17-16(19)22/h2,4-5H,3,6-10H2,1H3,(H,17,22).
What are the key properties of 3-[2-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-2-oxoethyl]imidazolidine-2,4-dione?
3-[2-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-2-oxoethyl]imidazolidine-2,4-dione has a molecular weight of 333.34 g/mol, XLogP of 0.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-2-oxoethyl]imidazolidine-2,4-dione is sourced from PubChem (CID 72925186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).