1-[4-[3-(dimethoxymethyl)azetidin-1-yl]phenyl]-1,3-diazinane-2,4-dione

C16H21N3O4 — CID 176705955

IUPAC1-[4-[3-(dimethoxymethyl)azetidin-1-yl]phenyl]-1,3-diazinane-2,4-dione
SMILESCOC(OC)C1CN(c2ccc(N3CCC(=O)NC3=O)cc2)C1
InChIInChI=1S/C16H21N3O4/c1-22-15(23-2)11-9-18(10-11)12-3-5-13(6-4-12)19-8-7-14(20)17-16(19)21/h3-6,11,15H,7-10H2,1-2H3,(H,17,20,21)
InChIKeyKRHMKCAJJZIXCD-UHFFFAOYSA-N
MW319.36 g/mol
LogP1.19
Rot. Bonds5

About 1-[4-[3-(dimethoxymethyl)azetidin-1-yl]phenyl]-1,3-diazinane-2,4-dione

1-[4-[3-(dimethoxymethyl)azetidin-1-yl]phenyl]-1,3-diazinane-2,4-dione (PubChem CID 176705955) has the molecular formula C16H21N3O4 and a molecular weight of 319.36 g/mol. Its IUPAC name is 1-[4-[3-(dimethoxymethyl)azetidin-1-yl]phenyl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name1-[4-[3-(dimethoxymethyl)azetidin-1-yl]phenyl]-1,3-diazinane-2,4-dione
PubChem CID176705955
Molecular FormulaC16H21N3O4
Molecular Weight319.36 g/mol
Exact Mass319.15
IUPAC Name1-[4-[3-(dimethoxymethyl)azetidin-1-yl]phenyl]-1,3-diazinane-2,4-dione
SMILESCOC(OC)C1CN(c2ccc(N3CCC(=O)NC3=O)cc2)C1
InChIInChI=1S/C16H21N3O4/c1-22-15(23-2)11-9-18(10-11)12-3-5-13(6-4-12)19-8-7-14(20)17-16(19)21/h3-6,11,15H,7-10H2,1-2H3,(H,17,20,21)
InChIKeyKRHMKCAJJZIXCD-UHFFFAOYSA-N
XLogP1.19
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-[4-[3-(dimethoxymethyl)azetidin-1-yl]phenyl]-1,3-diazinane-2,4-dione with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(dimethoxymethyl)azetidin-1-yl]phenyl]-1,3-diazinane-2,4-dione?
The IUPAC name of 1-[4-[3-(dimethoxymethyl)azetidin-1-yl]phenyl]-1,3-diazinane-2,4-dione (CID 176705955) is 1-[4-[3-(dimethoxymethyl)azetidin-1-yl]phenyl]-1,3-diazinane-2,4-dione.
What is the SMILES notation for 1-[4-[3-(dimethoxymethyl)azetidin-1-yl]phenyl]-1,3-diazinane-2,4-dione?
The canonical SMILES for 1-[4-[3-(dimethoxymethyl)azetidin-1-yl]phenyl]-1,3-diazinane-2,4-dione is COC(OC)C1CN(c2ccc(N3CCC(=O)NC3=O)cc2)C1.
What is the InChIKey of 1-[4-[3-(dimethoxymethyl)azetidin-1-yl]phenyl]-1,3-diazinane-2,4-dione?
The InChIKey is KRHMKCAJJZIXCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4/c1-22-15(23-2)11-9-18(10-11)12-3-5-13(6-4-12)19-8-7-14(20)17-16(19)21/h3-6,11,15H,7-10H2,1-2H3,(H,17,20,21).
What are the key properties of 1-[4-[3-(dimethoxymethyl)azetidin-1-yl]phenyl]-1,3-diazinane-2,4-dione?
1-[4-[3-(dimethoxymethyl)azetidin-1-yl]phenyl]-1,3-diazinane-2,4-dione has a molecular weight of 319.36 g/mol, XLogP of 1.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(dimethoxymethyl)azetidin-1-yl]phenyl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 176705955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).