1,3-bis[(2-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione;1-(isocyanatomethyl)-2-methoxybenzene

C29H29N3O7 — CID 158410319

IUPAC1,3-bis[(2-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione;1-(isocyanatomethyl)-2-methoxybenzene
SMILESCOc1ccccc1CN1C(=O)CC(=O)N(Cc2ccccc2OC)C1=O.COc1ccccc1CN=C=O
InChIInChI=1S/C20H20N2O5.C9H9NO2/c1-26-16-9-5-3-7-14(16)12-21-18(23)11-19(24)22(20(21)25)13-15-8-4-6-10-17(15)27-2;1-12-9-5-3-2-4-8(9)6-10-7-11/h3-10H,11-13H2,1-2H3;2-5H,6H2,1H3
InChIKeyGZFNBRWKVKXJQF-UHFFFAOYSA-N
MW531.57 g/mol
LogP4.12
Rot. Bonds9

About 1,3-bis[(2-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione;1-(isocyanatomethyl)-2-methoxybenzene

1,3-bis[(2-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione;1-(isocyanatomethyl)-2-methoxybenzene (PubChem CID 158410319) has the molecular formula C29H29N3O7 and a molecular weight of 531.57 g/mol. Its IUPAC name is 1,3-bis[(2-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione;1-(isocyanatomethyl)-2-methoxybenzene.

Molecular Properties

Compound Name1,3-bis[(2-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione;1-(isocyanatomethyl)-2-methoxybenzene
PubChem CID158410319
Molecular FormulaC29H29N3O7
Molecular Weight531.57 g/mol
Exact Mass531.20
IUPAC Name1,3-bis[(2-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione;1-(isocyanatomethyl)-2-methoxybenzene
SMILESCOc1ccccc1CN1C(=O)CC(=O)N(Cc2ccccc2OC)C1=O.COc1ccccc1CN=C=O
InChIInChI=1S/C20H20N2O5.C9H9NO2/c1-26-16-9-5-3-7-14(16)12-21-18(23)11-19(24)22(20(21)25)13-15-8-4-6-10-17(15)27-2;1-12-9-5-3-2-4-8(9)6-10-7-11/h3-10H,11-13H2,1-2H3;2-5H,6H2,1H3
InChIKeyGZFNBRWKVKXJQF-UHFFFAOYSA-N
XLogP4.12
TPSA114.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.57
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze 1,3-bis[(2-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione;1-(isocyanatomethyl)-2-methoxybenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(isocyanatomethyl)-2-[2-(isocyanatomethyl)phenoxy]benzene
CID 23503935
2-[(2-methoxyphenyl)methyl]-5-methyl-4H-pyrazol-3-one
CID 131886198
1-[(2-methoxyphenyl)methyl]-3,5-dimethylpyrazole
CID 63810139
2-cyclobutyloxy-1-(isocyanatomethyl)-3-methoxybenzene
CID 117338039
(1R,2S,6S,7S)-4-[(2-methoxyphenyl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 6544546
3-ethyl-1-[(2-methoxyphenyl)methyl]piperazine-2,6-dione
CID 66069576
7-[(2-methoxyphenyl)methyl]-5,7-diazaspiro[2.5]octane-4,6,8-trione
CID 115946385
1-[(2-methoxyphenyl)methyl]-5-methylpyrrolidin-2-one
CID 58733507
1-[(2-methoxyphenyl)methyl]-5-methylindole-2,3-dione
CID 4730255
1-(isothiocyanatomethyl)-2-methoxybenzene;methane;(2-methoxyphenyl)methanamine
CID 158339606
1-[(2-methoxyphenyl)methyl]pyrrolidin-3-one
CID 23053179
2-(1-acetylpiperidin-3-yl)-7-[(2-methoxyphenyl)methyl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 110261789

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[(2-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione;1-(isocyanatomethyl)-2-methoxybenzene?
The IUPAC name of 1,3-bis[(2-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione;1-(isocyanatomethyl)-2-methoxybenzene (CID 158410319) is 1,3-bis[(2-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione;1-(isocyanatomethyl)-2-methoxybenzene.
What is the SMILES notation for 1,3-bis[(2-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione;1-(isocyanatomethyl)-2-methoxybenzene?
The canonical SMILES for 1,3-bis[(2-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione;1-(isocyanatomethyl)-2-methoxybenzene is COc1ccccc1CN1C(=O)CC(=O)N(Cc2ccccc2OC)C1=O.COc1ccccc1CN=C=O.
What is the InChIKey of 1,3-bis[(2-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione;1-(isocyanatomethyl)-2-methoxybenzene?
The InChIKey is GZFNBRWKVKXJQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5.C9H9NO2/c1-26-16-9-5-3-7-14(16)12-21-18(23)11-19(24)22(20(21)25)13-15-8-4-6-10-17(15)27-2;1-12-9-5-3-2-4-8(9)6-10-7-11/h3-10H,11-13H2,1-2H3;2-5H,6H2,1H3.
What are the key properties of 1,3-bis[(2-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione;1-(isocyanatomethyl)-2-methoxybenzene?
1,3-bis[(2-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione;1-(isocyanatomethyl)-2-methoxybenzene has a molecular weight of 531.57 g/mol, XLogP of 4.12, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[(2-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione;1-(isocyanatomethyl)-2-methoxybenzene is sourced from PubChem (CID 158410319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).