3,3-dimethyl-1-(4-propan-2-yloxyphenyl)-1,4-diazepane-2,5-dione

C16H22N2O3 — CID 64959951

IUPAC3,3-dimethyl-1-(4-propan-2-yloxyphenyl)-1,4-diazepane-2,5-dione
SMILESCC(C)Oc1ccc(N2CCC(=O)NC(C)(C)C2=O)cc1
InChIInChI=1S/C16H22N2O3/c1-11(2)21-13-7-5-12(6-8-13)18-10-9-14(19)17-16(3,4)15(18)20/h5-8,11H,9-10H2,1-4H3,(H,17,19)
InChIKeyKJCNMQWRRBYBNQ-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.11
Rot. Bonds3

About 3,3-dimethyl-1-(4-propan-2-yloxyphenyl)-1,4-diazepane-2,5-dione

3,3-dimethyl-1-(4-propan-2-yloxyphenyl)-1,4-diazepane-2,5-dione (PubChem CID 64959951) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 3,3-dimethyl-1-(4-propan-2-yloxyphenyl)-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name3,3-dimethyl-1-(4-propan-2-yloxyphenyl)-1,4-diazepane-2,5-dione
PubChem CID64959951
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name3,3-dimethyl-1-(4-propan-2-yloxyphenyl)-1,4-diazepane-2,5-dione
SMILESCC(C)Oc1ccc(N2CCC(=O)NC(C)(C)C2=O)cc1
InChIInChI=1S/C16H22N2O3/c1-11(2)21-13-7-5-12(6-8-13)18-10-9-14(19)17-16(3,4)15(18)20/h5-8,11H,9-10H2,1-4H3,(H,17,19)
InChIKeyKJCNMQWRRBYBNQ-UHFFFAOYSA-N
XLogP2.11
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-(4-propan-2-yloxyphenyl)-1,4-diazepane-2,5-dione?
The IUPAC name of 3,3-dimethyl-1-(4-propan-2-yloxyphenyl)-1,4-diazepane-2,5-dione (CID 64959951) is 3,3-dimethyl-1-(4-propan-2-yloxyphenyl)-1,4-diazepane-2,5-dione.
What is the SMILES notation for 3,3-dimethyl-1-(4-propan-2-yloxyphenyl)-1,4-diazepane-2,5-dione?
The canonical SMILES for 3,3-dimethyl-1-(4-propan-2-yloxyphenyl)-1,4-diazepane-2,5-dione is CC(C)Oc1ccc(N2CCC(=O)NC(C)(C)C2=O)cc1.
What is the InChIKey of 3,3-dimethyl-1-(4-propan-2-yloxyphenyl)-1,4-diazepane-2,5-dione?
The InChIKey is KJCNMQWRRBYBNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-11(2)21-13-7-5-12(6-8-13)18-10-9-14(19)17-16(3,4)15(18)20/h5-8,11H,9-10H2,1-4H3,(H,17,19).
What are the key properties of 3,3-dimethyl-1-(4-propan-2-yloxyphenyl)-1,4-diazepane-2,5-dione?
3,3-dimethyl-1-(4-propan-2-yloxyphenyl)-1,4-diazepane-2,5-dione has a molecular weight of 290.36 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-(4-propan-2-yloxyphenyl)-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64959951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).