3,3-diethyl-1-(2-pyridin-4-ylethyl)-1,4-diazepane-2,5-dione

C16H23N3O2 — CID 64964114

IUPAC3,3-diethyl-1-(2-pyridin-4-ylethyl)-1,4-diazepane-2,5-dione
SMILESCCC1(CC)NC(=O)CCN(CCc2ccncc2)C1=O
InChIInChI=1S/C16H23N3O2/c1-3-16(4-2)15(21)19(12-8-14(20)18-16)11-7-13-5-9-17-10-6-13/h5-6,9-10H,3-4,7-8,11-12H2,1-2H3,(H,18,20)
InChIKeyWIWGTIYDXNZTIF-UHFFFAOYSA-N
MW289.38 g/mol
LogP1.53
Rot. Bonds5

About 3,3-diethyl-1-(2-pyridin-4-ylethyl)-1,4-diazepane-2,5-dione

3,3-diethyl-1-(2-pyridin-4-ylethyl)-1,4-diazepane-2,5-dione (PubChem CID 64964114) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 3,3-diethyl-1-(2-pyridin-4-ylethyl)-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name3,3-diethyl-1-(2-pyridin-4-ylethyl)-1,4-diazepane-2,5-dione
PubChem CID64964114
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name3,3-diethyl-1-(2-pyridin-4-ylethyl)-1,4-diazepane-2,5-dione
SMILESCCC1(CC)NC(=O)CCN(CCc2ccncc2)C1=O
InChIInChI=1S/C16H23N3O2/c1-3-16(4-2)15(21)19(12-8-14(20)18-16)11-7-13-5-9-17-10-6-13/h5-6,9-10H,3-4,7-8,11-12H2,1-2H3,(H,18,20)
InChIKeyWIWGTIYDXNZTIF-UHFFFAOYSA-N
XLogP1.53
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,3-diethyl-1-(2-thiophen-3-ylethyl)-1,4-diazepane-2,5-dione
CID 64883852
3,3-diethyl-1-[(E)-pent-3-enyl]-1,4-diazepane-2,5-dione
CID 113466165
3,3-diethyl-1-(5-methylhexyl)-1,4-diazepane-2,5-dione
CID 115327206
3,3-diethyl-1-(2-propan-2-yloxyethyl)-1,4-diazepane-2,5-dione
CID 64882509
1-[4-(dimethylamino)butyl]-3,3-diethyl-1,4-diazepane-2,5-dione
CID 64968681
3,3-diethyl-1-(4-methyl-3-pyridinyl)-1,4-diazepane-2,5-dione
CID 64970779
3-cyclopropyl-3-methyl-1-(2-pyridin-4-ylethyl)piperazine-2,5-dione
CID 64964160
3,3-diethyl-1-(2-methylsulfanylpropyl)-1,4-diazepane-2,5-dione
CID 113466958
1-ethyl-4-(2-pyridin-4-ylethyl)piperazine-2,5-dione
CID 20641711
3-methyl-1-(2-pyridin-4-ylethyl)-1,4-diazepan-2-one
CID 63258689
3,3-diethyl-1-(3-ethylphenyl)-1,4-diazepane-2,5-dione
CID 64959142
1-(2-pyridin-4-ylethyl)piperidine-2,6-dione
CID 86299954

Frequently Asked Questions

What is the IUPAC name of 3,3-diethyl-1-(2-pyridin-4-ylethyl)-1,4-diazepane-2,5-dione?
The IUPAC name of 3,3-diethyl-1-(2-pyridin-4-ylethyl)-1,4-diazepane-2,5-dione (CID 64964114) is 3,3-diethyl-1-(2-pyridin-4-ylethyl)-1,4-diazepane-2,5-dione.
What is the SMILES notation for 3,3-diethyl-1-(2-pyridin-4-ylethyl)-1,4-diazepane-2,5-dione?
The canonical SMILES for 3,3-diethyl-1-(2-pyridin-4-ylethyl)-1,4-diazepane-2,5-dione is CCC1(CC)NC(=O)CCN(CCc2ccncc2)C1=O.
What is the InChIKey of 3,3-diethyl-1-(2-pyridin-4-ylethyl)-1,4-diazepane-2,5-dione?
The InChIKey is WIWGTIYDXNZTIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-3-16(4-2)15(21)19(12-8-14(20)18-16)11-7-13-5-9-17-10-6-13/h5-6,9-10H,3-4,7-8,11-12H2,1-2H3,(H,18,20).
What are the key properties of 3,3-diethyl-1-(2-pyridin-4-ylethyl)-1,4-diazepane-2,5-dione?
3,3-diethyl-1-(2-pyridin-4-ylethyl)-1,4-diazepane-2,5-dione has a molecular weight of 289.38 g/mol, XLogP of 1.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethyl-1-(2-pyridin-4-ylethyl)-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64964114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).