2-(2-Diethylcarbamoylmethyl-3,5-dioxo-4-phenyl-[1,2,4]triazolidin-1-yl)-N,N-diethyl-acetamide

C20H29N5O4 — CID 551781

IUPAC2-[2-[2-(diethylamino)-2-oxoethyl]-3,5-dioxo-4-phenyl-1,2,4-triazolidin-1-yl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CN1C(=O)N(C(=O)N1CC(=O)N(CC)CC)C2=CC=CC=C2
InChIInChI=1S/C20H29N5O4/c1-5-21(6-2)17(26)14-23-19(28)25(16-12-10-9-11-13-16)20(29)24(23)15-18(27)22(7-3)8-4/h9-13H,5-8,14-15H2,1-4H3
InChIKeyXLQXQGVXWZDJBZ-UHFFFAOYSA-N
MW403.50 g/mol
LogP1.60
Rot. Bonds9

About 2-(2-Diethylcarbamoylmethyl-3,5-dioxo-4-phenyl-[1,2,4]triazolidin-1-yl)-N,N-diethyl-acetamide

2-(2-Diethylcarbamoylmethyl-3,5-dioxo-4-phenyl-[1,2,4]triazolidin-1-yl)-N,N-diethyl-acetamide (PubChem CID 551781) has the molecular formula C20H29N5O4 and a molecular weight of 403.50 g/mol. Its IUPAC name is 2-[2-[2-(diethylamino)-2-oxoethyl]-3,5-dioxo-4-phenyl-1,2,4-triazolidin-1-yl]-N,N-diethylacetamide.

Molecular Properties

Compound Name2-(2-Diethylcarbamoylmethyl-3,5-dioxo-4-phenyl-[1,2,4]triazolidin-1-yl)-N,N-diethyl-acetamide
PubChem CID551781
Molecular FormulaC20H29N5O4
Molecular Weight403.50 g/mol
Exact Mass403.22
IUPAC Name2-[2-[2-(diethylamino)-2-oxoethyl]-3,5-dioxo-4-phenyl-1,2,4-triazolidin-1-yl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CN1C(=O)N(C(=O)N1CC(=O)N(CC)CC)C2=CC=CC=C2
InChIInChI=1S/C20H29N5O4/c1-5-21(6-2)17(26)14-23-19(28)25(16-12-10-9-11-13-16)20(29)24(23)15-18(27)22(7-3)8-4/h9-13H,5-8,14-15H2,1-4H3
InChIKeyXLQXQGVXWZDJBZ-UHFFFAOYSA-N
XLogP1.60
TPSA84.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity568

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(2-Diethylcarbamoylmethyl-3,5-dioxo-4-phenyl-[1,2,4]triazolidin-1-yl)-N,N-diethyl-acetamide 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-Acetyl-1,5,5-trimethyl-2-phenylsemioxamazide
CID 68214
1-Phenylimidazolidine-2,4-dione
CID 570576
3-Phenylimidazolidine-2,4-dione
CID 227930
4-Methyl-2-[4-(4-phenylpiperazin-1-yl)butyl]-1,2,4-triazine-3,5-dione
CID 89638708
1-Acetyl-3-phenylimidazolidine-2,4-dione
CID 890978
5-Methyl-3-phenylimidazolidine-2,4-dione
CID 5146782
1,2-Dimethyl-4-Phenyl-1,2,4-triazolidine-3,5-dione
CID 6539163
N-(ethylcarbamoyl)-2-(N-methylanilino)acetamide
CID 2608330
N'-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-N-methyl-N-phenylurea
CID 2945312
1,2-Bis[2-oxo-2-(piperidin-1-yl)ethyl]-4-phenyl-1,2,4-triazolidine-3,5-dione
CID 1282759
1-Butyl-3-phenyl-2-thioxoimidazolidine-4,5-dione
CID 1777829
4-Imidazolidinone, 3-ethyl-1-phenyl-2-thioxo-
CID 169847

Frequently Asked Questions

What is the IUPAC name of 2-(2-Diethylcarbamoylmethyl-3,5-dioxo-4-phenyl-[1,2,4]triazolidin-1-yl)-N,N-diethyl-acetamide?
The IUPAC name of 2-(2-Diethylcarbamoylmethyl-3,5-dioxo-4-phenyl-[1,2,4]triazolidin-1-yl)-N,N-diethyl-acetamide (CID 551781) is 2-[2-[2-(diethylamino)-2-oxoethyl]-3,5-dioxo-4-phenyl-1,2,4-triazolidin-1-yl]-N,N-diethylacetamide.
What is the SMILES notation for 2-(2-Diethylcarbamoylmethyl-3,5-dioxo-4-phenyl-[1,2,4]triazolidin-1-yl)-N,N-diethyl-acetamide?
The canonical SMILES for 2-(2-Diethylcarbamoylmethyl-3,5-dioxo-4-phenyl-[1,2,4]triazolidin-1-yl)-N,N-diethyl-acetamide is CCN(CC)C(=O)CN1C(=O)N(C(=O)N1CC(=O)N(CC)CC)C2=CC=CC=C2.
What is the InChIKey of 2-(2-Diethylcarbamoylmethyl-3,5-dioxo-4-phenyl-[1,2,4]triazolidin-1-yl)-N,N-diethyl-acetamide?
The InChIKey is XLQXQGVXWZDJBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O4/c1-5-21(6-2)17(26)14-23-19(28)25(16-12-10-9-11-13-16)20(29)24(23)15-18(27)22(7-3)8-4/h9-13H,5-8,14-15H2,1-4H3.
What are the key properties of 2-(2-Diethylcarbamoylmethyl-3,5-dioxo-4-phenyl-[1,2,4]triazolidin-1-yl)-N,N-diethyl-acetamide?
2-(2-Diethylcarbamoylmethyl-3,5-dioxo-4-phenyl-[1,2,4]triazolidin-1-yl)-N,N-diethyl-acetamide has a molecular weight of 403.50 g/mol, XLogP of 1.60, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-Diethylcarbamoylmethyl-3,5-dioxo-4-phenyl-[1,2,4]triazolidin-1-yl)-N,N-diethyl-acetamide is sourced from PubChem (CID 551781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).