3,3,7-trimethyl-1-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepane-2,5-dione

C14H22N4O2 — CID 114532522

IUPAC3,3,7-trimethyl-1-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepane-2,5-dione
SMILESCC1CC(=O)NC(C)(C)C(=O)N1CCc1nccn1C
InChIInChI=1S/C14H22N4O2/c1-10-9-12(19)16-14(2,3)13(20)18(10)7-5-11-15-6-8-17(11)4/h6,8,10H,5,7,9H2,1-4H3,(H,16,19)
InChIKeyCBKOCRWCNNYCME-UHFFFAOYSA-N
MW278.36 g/mol
LogP0.48
Rot. Bonds3

About 3,3,7-trimethyl-1-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepane-2,5-dione

3,3,7-trimethyl-1-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepane-2,5-dione (PubChem CID 114532522) has the molecular formula C14H22N4O2 and a molecular weight of 278.36 g/mol. Its IUPAC name is 3,3,7-trimethyl-1-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name3,3,7-trimethyl-1-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepane-2,5-dione
PubChem CID114532522
Molecular FormulaC14H22N4O2
Molecular Weight278.36 g/mol
Exact Mass278.17
IUPAC Name3,3,7-trimethyl-1-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepane-2,5-dione
SMILESCC1CC(=O)NC(C)(C)C(=O)N1CCc1nccn1C
InChIInChI=1S/C14H22N4O2/c1-10-9-12(19)16-14(2,3)13(20)18(10)7-5-11-15-6-8-17(11)4/h6,8,10H,5,7,9H2,1-4H3,(H,16,19)
InChIKeyCBKOCRWCNNYCME-UHFFFAOYSA-N
XLogP0.48
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3,3,7-trimethyl-1-(pyridin-4-ylmethyl)-1,4-diazepane-2,5-dione
CID 64882035
1-hexyl-3,3,7-trimethyl-1,4-diazepane-2,5-dione
CID 64883585
1-[2-(1-methylimidazol-2-yl)ethyl]imidazolidine-2,4-dione
CID 114531954
1-[2-(1-methylimidazol-2-yl)ethyl]piperazine-2,6-dione
CID 114531283
3-methyl-1-[2-(1-methylimidazol-2-yl)ethyl]-6-(2-methylpropyl)piperazine-2,5-dione
CID 114532459
6-cyclopropyl-3-ethyl-1-[2-(1-methylimidazol-2-yl)ethyl]piperazine-2,5-dione
CID 114532475
3,3-diethyl-7-methyl-1-(2-pyrazol-1-ylethyl)-1,4-diazepane-2,5-dione
CID 64881935
6-methyl-1-[2-(1-methylimidazol-2-yl)ethyl]-3-propan-2-ylpiperazine-2,5-dione
CID 114532445
1-[(3-bromophenyl)methyl]-3,3,7-trimethyl-1,4-diazepane-2,5-dione
CID 64884172
[1-[2-(1-methylimidazol-2-yl)ethyl]imidazol-2-yl]methanamine
CID 114528906
1-(1-aminocyclopropyl)-3-(1-methylimidazol-2-yl)propan-1-one
CID 114533271
1-[(1-methylimidazol-2-yl)methyl]-1,3-diazinane-2,4,6-trione
CID 112598004

Frequently Asked Questions

What is the IUPAC name of 3,3,7-trimethyl-1-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepane-2,5-dione?
The IUPAC name of 3,3,7-trimethyl-1-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepane-2,5-dione (CID 114532522) is 3,3,7-trimethyl-1-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepane-2,5-dione.
What is the SMILES notation for 3,3,7-trimethyl-1-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepane-2,5-dione?
The canonical SMILES for 3,3,7-trimethyl-1-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepane-2,5-dione is CC1CC(=O)NC(C)(C)C(=O)N1CCc1nccn1C.
What is the InChIKey of 3,3,7-trimethyl-1-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepane-2,5-dione?
The InChIKey is CBKOCRWCNNYCME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O2/c1-10-9-12(19)16-14(2,3)13(20)18(10)7-5-11-15-6-8-17(11)4/h6,8,10H,5,7,9H2,1-4H3,(H,16,19).
What are the key properties of 3,3,7-trimethyl-1-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepane-2,5-dione?
3,3,7-trimethyl-1-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepane-2,5-dione has a molecular weight of 278.36 g/mol, XLogP of 0.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,7-trimethyl-1-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepane-2,5-dione is sourced from PubChem (CID 114532522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).