1-[(3,5-dimethylphenyl)methyl]-1,4-diazepane-2,5-dione

C14H18N2O2 — CID 64884559

IUPAC1-[(3,5-dimethylphenyl)methyl]-1,4-diazepane-2,5-dione
SMILESCc1cc(C)cc(CN2CCC(=O)NCC2=O)c1
InChIInChI=1S/C14H18N2O2/c1-10-5-11(2)7-12(6-10)9-16-4-3-13(17)15-8-14(16)18/h5-7H,3-4,8-9H2,1-2H3,(H,15,17)
InChIKeyKQTPYEVPVBYVHB-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.15
Rot. Bonds2

About 1-[(3,5-dimethylphenyl)methyl]-1,4-diazepane-2,5-dione

1-[(3,5-dimethylphenyl)methyl]-1,4-diazepane-2,5-dione (PubChem CID 64884559) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 1-[(3,5-dimethylphenyl)methyl]-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name1-[(3,5-dimethylphenyl)methyl]-1,4-diazepane-2,5-dione
PubChem CID64884559
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name1-[(3,5-dimethylphenyl)methyl]-1,4-diazepane-2,5-dione
SMILESCc1cc(C)cc(CN2CCC(=O)NCC2=O)c1
InChIInChI=1S/C14H18N2O2/c1-10-5-11(2)7-12(6-10)9-16-4-3-13(17)15-8-14(16)18/h5-7H,3-4,8-9H2,1-2H3,(H,15,17)
InChIKeyKQTPYEVPVBYVHB-UHFFFAOYSA-N
XLogP1.15
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dimethylphenyl)methyl]-1,4-diazepane-2,5-dione?
The IUPAC name of 1-[(3,5-dimethylphenyl)methyl]-1,4-diazepane-2,5-dione (CID 64884559) is 1-[(3,5-dimethylphenyl)methyl]-1,4-diazepane-2,5-dione.
What is the SMILES notation for 1-[(3,5-dimethylphenyl)methyl]-1,4-diazepane-2,5-dione?
The canonical SMILES for 1-[(3,5-dimethylphenyl)methyl]-1,4-diazepane-2,5-dione is Cc1cc(C)cc(CN2CCC(=O)NCC2=O)c1.
What is the InChIKey of 1-[(3,5-dimethylphenyl)methyl]-1,4-diazepane-2,5-dione?
The InChIKey is KQTPYEVPVBYVHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-10-5-11(2)7-12(6-10)9-16-4-3-13(17)15-8-14(16)18/h5-7H,3-4,8-9H2,1-2H3,(H,15,17).
What are the key properties of 1-[(3,5-dimethylphenyl)methyl]-1,4-diazepane-2,5-dione?
1-[(3,5-dimethylphenyl)methyl]-1,4-diazepane-2,5-dione has a molecular weight of 246.31 g/mol, XLogP of 1.15, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dimethylphenyl)methyl]-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64884559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).