1-(4-methoxybutan-2-yl)-3-phenyl-1,4-diazepane-2,5-dione

C16H22N2O3 — CID 64973109

IUPAC1-(4-methoxybutan-2-yl)-3-phenyl-1,4-diazepane-2,5-dione
SMILESCOCCC(C)N1CCC(=O)NC(c2ccccc2)C1=O
InChIInChI=1S/C16H22N2O3/c1-12(9-11-21-2)18-10-8-14(19)17-15(16(18)20)13-6-4-3-5-7-13/h3-7,12,15H,8-11H2,1-2H3,(H,17,19)
InChIKeyQPUQZWFFRPBNBG-UHFFFAOYSA-N
MW290.36 g/mol
LogP1.50
Rot. Bonds5

About 1-(4-methoxybutan-2-yl)-3-phenyl-1,4-diazepane-2,5-dione

1-(4-methoxybutan-2-yl)-3-phenyl-1,4-diazepane-2,5-dione (PubChem CID 64973109) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 1-(4-methoxybutan-2-yl)-3-phenyl-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name1-(4-methoxybutan-2-yl)-3-phenyl-1,4-diazepane-2,5-dione
PubChem CID64973109
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name1-(4-methoxybutan-2-yl)-3-phenyl-1,4-diazepane-2,5-dione
SMILESCOCCC(C)N1CCC(=O)NC(c2ccccc2)C1=O
InChIInChI=1S/C16H22N2O3/c1-12(9-11-21-2)18-10-8-14(19)17-15(16(18)20)13-6-4-3-5-7-13/h3-7,12,15H,8-11H2,1-2H3,(H,17,19)
InChIKeyQPUQZWFFRPBNBG-UHFFFAOYSA-N
XLogP1.50
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxybutan-2-yl)-3-phenyl-1,4-diazepane-2,5-dione?
The IUPAC name of 1-(4-methoxybutan-2-yl)-3-phenyl-1,4-diazepane-2,5-dione (CID 64973109) is 1-(4-methoxybutan-2-yl)-3-phenyl-1,4-diazepane-2,5-dione.
What is the SMILES notation for 1-(4-methoxybutan-2-yl)-3-phenyl-1,4-diazepane-2,5-dione?
The canonical SMILES for 1-(4-methoxybutan-2-yl)-3-phenyl-1,4-diazepane-2,5-dione is COCCC(C)N1CCC(=O)NC(c2ccccc2)C1=O.
What is the InChIKey of 1-(4-methoxybutan-2-yl)-3-phenyl-1,4-diazepane-2,5-dione?
The InChIKey is QPUQZWFFRPBNBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-12(9-11-21-2)18-10-8-14(19)17-15(16(18)20)13-6-4-3-5-7-13/h3-7,12,15H,8-11H2,1-2H3,(H,17,19).
What are the key properties of 1-(4-methoxybutan-2-yl)-3-phenyl-1,4-diazepane-2,5-dione?
1-(4-methoxybutan-2-yl)-3-phenyl-1,4-diazepane-2,5-dione has a molecular weight of 290.36 g/mol, XLogP of 1.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxybutan-2-yl)-3-phenyl-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64973109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).