1-[3-(2,2-dimethoxyethoxy)phenyl]-3-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4-dione

C22H26N2O6 — CID 170787889

IUPAC1-[3-(2,2-dimethoxyethoxy)phenyl]-3-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4-dione
SMILESCOc1ccc(CN2C(=O)CCN(c3cccc(OCC(OC)OC)c3)C2=O)cc1
InChIInChI=1S/C22H26N2O6/c1-27-18-9-7-16(8-10-18)14-24-20(25)11-12-23(22(24)26)17-5-4-6-19(13-17)30-15-21(28-2)29-3/h4-10,13,21H,11-12,14-15H2,1-3H3
InChIKeyYUQOVBJNNAGAJZ-UHFFFAOYSA-N
MW414.46 g/mol
LogP3.05
Rot. Bonds9

About 1-[3-(2,2-dimethoxyethoxy)phenyl]-3-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4-dione

1-[3-(2,2-dimethoxyethoxy)phenyl]-3-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4-dione (PubChem CID 170787889) has the molecular formula C22H26N2O6 and a molecular weight of 414.46 g/mol. Its IUPAC name is 1-[3-(2,2-dimethoxyethoxy)phenyl]-3-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name1-[3-(2,2-dimethoxyethoxy)phenyl]-3-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4-dione
PubChem CID170787889
Molecular FormulaC22H26N2O6
Molecular Weight414.46 g/mol
Exact Mass414.18
IUPAC Name1-[3-(2,2-dimethoxyethoxy)phenyl]-3-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4-dione
SMILESCOc1ccc(CN2C(=O)CCN(c3cccc(OCC(OC)OC)c3)C2=O)cc1
InChIInChI=1S/C22H26N2O6/c1-27-18-9-7-16(8-10-18)14-24-20(25)11-12-23(22(24)26)17-5-4-6-19(13-17)30-15-21(28-2)29-3/h4-10,13,21H,11-12,14-15H2,1-3H3
InChIKeyYUQOVBJNNAGAJZ-UHFFFAOYSA-N
XLogP3.05
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,2-dimethoxyethoxy)phenyl]-3-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4-dione?
The IUPAC name of 1-[3-(2,2-dimethoxyethoxy)phenyl]-3-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4-dione (CID 170787889) is 1-[3-(2,2-dimethoxyethoxy)phenyl]-3-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4-dione.
What is the SMILES notation for 1-[3-(2,2-dimethoxyethoxy)phenyl]-3-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4-dione?
The canonical SMILES for 1-[3-(2,2-dimethoxyethoxy)phenyl]-3-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4-dione is COc1ccc(CN2C(=O)CCN(c3cccc(OCC(OC)OC)c3)C2=O)cc1.
What is the InChIKey of 1-[3-(2,2-dimethoxyethoxy)phenyl]-3-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4-dione?
The InChIKey is YUQOVBJNNAGAJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O6/c1-27-18-9-7-16(8-10-18)14-24-20(25)11-12-23(22(24)26)17-5-4-6-19(13-17)30-15-21(28-2)29-3/h4-10,13,21H,11-12,14-15H2,1-3H3.
What are the key properties of 1-[3-(2,2-dimethoxyethoxy)phenyl]-3-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4-dione?
1-[3-(2,2-dimethoxyethoxy)phenyl]-3-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4-dione has a molecular weight of 414.46 g/mol, XLogP of 3.05, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,2-dimethoxyethoxy)phenyl]-3-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 170787889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).