3-cyclopropyl-1-(4-methoxy-2-methylphenyl)-1,4-diazepane-2,5-dione

C16H20N2O3 — CID 64970134

IUPAC3-cyclopropyl-1-(4-methoxy-2-methylphenyl)-1,4-diazepane-2,5-dione
SMILESCOc1ccc(N2CCC(=O)NC(C3CC3)C2=O)c(C)c1
InChIInChI=1S/C16H20N2O3/c1-10-9-12(21-2)5-6-13(10)18-8-7-14(19)17-15(16(18)20)11-3-4-11/h5-6,9,11,15H,3-4,7-8H2,1-2H3,(H,17,19)
InChIKeyVFRFXEYDQUMGKP-UHFFFAOYSA-N
MW288.35 g/mol
LogP1.64
Rot. Bonds3

About 3-cyclopropyl-1-(4-methoxy-2-methylphenyl)-1,4-diazepane-2,5-dione

3-cyclopropyl-1-(4-methoxy-2-methylphenyl)-1,4-diazepane-2,5-dione (PubChem CID 64970134) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 3-cyclopropyl-1-(4-methoxy-2-methylphenyl)-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name3-cyclopropyl-1-(4-methoxy-2-methylphenyl)-1,4-diazepane-2,5-dione
PubChem CID64970134
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name3-cyclopropyl-1-(4-methoxy-2-methylphenyl)-1,4-diazepane-2,5-dione
SMILESCOc1ccc(N2CCC(=O)NC(C3CC3)C2=O)c(C)c1
InChIInChI=1S/C16H20N2O3/c1-10-9-12(21-2)5-6-13(10)18-8-7-14(19)17-15(16(18)20)11-3-4-11/h5-6,9,11,15H,3-4,7-8H2,1-2H3,(H,17,19)
InChIKeyVFRFXEYDQUMGKP-UHFFFAOYSA-N
XLogP1.64
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-1-(4-methoxy-2-methylphenyl)-1,4-diazepane-2,5-dione?
The IUPAC name of 3-cyclopropyl-1-(4-methoxy-2-methylphenyl)-1,4-diazepane-2,5-dione (CID 64970134) is 3-cyclopropyl-1-(4-methoxy-2-methylphenyl)-1,4-diazepane-2,5-dione.
What is the SMILES notation for 3-cyclopropyl-1-(4-methoxy-2-methylphenyl)-1,4-diazepane-2,5-dione?
The canonical SMILES for 3-cyclopropyl-1-(4-methoxy-2-methylphenyl)-1,4-diazepane-2,5-dione is COc1ccc(N2CCC(=O)NC(C3CC3)C2=O)c(C)c1.
What is the InChIKey of 3-cyclopropyl-1-(4-methoxy-2-methylphenyl)-1,4-diazepane-2,5-dione?
The InChIKey is VFRFXEYDQUMGKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-10-9-12(21-2)5-6-13(10)18-8-7-14(19)17-15(16(18)20)11-3-4-11/h5-6,9,11,15H,3-4,7-8H2,1-2H3,(H,17,19).
What are the key properties of 3-cyclopropyl-1-(4-methoxy-2-methylphenyl)-1,4-diazepane-2,5-dione?
3-cyclopropyl-1-(4-methoxy-2-methylphenyl)-1,4-diazepane-2,5-dione has a molecular weight of 288.35 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-1-(4-methoxy-2-methylphenyl)-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64970134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).