3-ethyl-1-(2-iodophenyl)-3-methyl-1,4-diazepane-2,5-dione

C14H17IN2O2 — CID 64963296

IUPAC3-ethyl-1-(2-iodophenyl)-3-methyl-1,4-diazepane-2,5-dione
SMILESCCC1(C)NC(=O)CCN(c2ccccc2I)C1=O
InChIInChI=1S/C14H17IN2O2/c1-3-14(2)13(19)17(9-8-12(18)16-14)11-7-5-4-6-10(11)15/h4-7H,3,8-9H2,1-2H3,(H,16,18)
InChIKeyQNSHVXHDUMHYRU-UHFFFAOYSA-N
MW372.21 g/mol
LogP2.31
Rot. Bonds2

About 3-ethyl-1-(2-iodophenyl)-3-methyl-1,4-diazepane-2,5-dione

3-ethyl-1-(2-iodophenyl)-3-methyl-1,4-diazepane-2,5-dione (PubChem CID 64963296) has the molecular formula C14H17IN2O2 and a molecular weight of 372.21 g/mol. Its IUPAC name is 3-ethyl-1-(2-iodophenyl)-3-methyl-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name3-ethyl-1-(2-iodophenyl)-3-methyl-1,4-diazepane-2,5-dione
PubChem CID64963296
Molecular FormulaC14H17IN2O2
Molecular Weight372.21 g/mol
Exact Mass372.03
IUPAC Name3-ethyl-1-(2-iodophenyl)-3-methyl-1,4-diazepane-2,5-dione
SMILESCCC1(C)NC(=O)CCN(c2ccccc2I)C1=O
InChIInChI=1S/C14H17IN2O2/c1-3-14(2)13(19)17(9-8-12(18)16-14)11-7-5-4-6-10(11)15/h4-7H,3,8-9H2,1-2H3,(H,16,18)
InChIKeyQNSHVXHDUMHYRU-UHFFFAOYSA-N
XLogP2.31
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.21
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-(2-iodophenyl)-3-methyl-1,4-diazepane-2,5-dione?
The IUPAC name of 3-ethyl-1-(2-iodophenyl)-3-methyl-1,4-diazepane-2,5-dione (CID 64963296) is 3-ethyl-1-(2-iodophenyl)-3-methyl-1,4-diazepane-2,5-dione.
What is the SMILES notation for 3-ethyl-1-(2-iodophenyl)-3-methyl-1,4-diazepane-2,5-dione?
The canonical SMILES for 3-ethyl-1-(2-iodophenyl)-3-methyl-1,4-diazepane-2,5-dione is CCC1(C)NC(=O)CCN(c2ccccc2I)C1=O.
What is the InChIKey of 3-ethyl-1-(2-iodophenyl)-3-methyl-1,4-diazepane-2,5-dione?
The InChIKey is QNSHVXHDUMHYRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17IN2O2/c1-3-14(2)13(19)17(9-8-12(18)16-14)11-7-5-4-6-10(11)15/h4-7H,3,8-9H2,1-2H3,(H,16,18).
What are the key properties of 3-ethyl-1-(2-iodophenyl)-3-methyl-1,4-diazepane-2,5-dione?
3-ethyl-1-(2-iodophenyl)-3-methyl-1,4-diazepane-2,5-dione has a molecular weight of 372.21 g/mol, XLogP of 2.31, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-(2-iodophenyl)-3-methyl-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64963296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).