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

C17H22N2O2 — CID 64882673

IUPAC3-cyclopropyl-1-[(3,5-dimethylphenyl)methyl]-1,4-diazepane-2,5-dione
SMILESCc1cc(C)cc(CN2CCC(=O)NC(C3CC3)C2=O)c1
InChIInChI=1S/C17H22N2O2/c1-11-7-12(2)9-13(8-11)10-19-6-5-15(20)18-16(17(19)21)14-3-4-14/h7-9,14,16H,3-6,10H2,1-2H3,(H,18,20)
InChIKeyDQOWCHPTSPYZDU-UHFFFAOYSA-N
MW286.38 g/mol
LogP1.93
Rot. Bonds3

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

3-cyclopropyl-1-[(3,5-dimethylphenyl)methyl]-1,4-diazepane-2,5-dione (PubChem CID 64882673) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is 3-cyclopropyl-1-[(3,5-dimethylphenyl)methyl]-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name3-cyclopropyl-1-[(3,5-dimethylphenyl)methyl]-1,4-diazepane-2,5-dione
PubChem CID64882673
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Name3-cyclopropyl-1-[(3,5-dimethylphenyl)methyl]-1,4-diazepane-2,5-dione
SMILESCc1cc(C)cc(CN2CCC(=O)NC(C3CC3)C2=O)c1
InChIInChI=1S/C17H22N2O2/c1-11-7-12(2)9-13(8-11)10-19-6-5-15(20)18-16(17(19)21)14-3-4-14/h7-9,14,16H,3-6,10H2,1-2H3,(H,18,20)
InChIKeyDQOWCHPTSPYZDU-UHFFFAOYSA-N
XLogP1.93
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-1-[(3,5-dimethylphenyl)methyl]-1,4-diazepane-2,5-dione?
The IUPAC name of 3-cyclopropyl-1-[(3,5-dimethylphenyl)methyl]-1,4-diazepane-2,5-dione (CID 64882673) is 3-cyclopropyl-1-[(3,5-dimethylphenyl)methyl]-1,4-diazepane-2,5-dione.
What is the SMILES notation for 3-cyclopropyl-1-[(3,5-dimethylphenyl)methyl]-1,4-diazepane-2,5-dione?
The canonical SMILES for 3-cyclopropyl-1-[(3,5-dimethylphenyl)methyl]-1,4-diazepane-2,5-dione is Cc1cc(C)cc(CN2CCC(=O)NC(C3CC3)C2=O)c1.
What is the InChIKey of 3-cyclopropyl-1-[(3,5-dimethylphenyl)methyl]-1,4-diazepane-2,5-dione?
The InChIKey is DQOWCHPTSPYZDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-11-7-12(2)9-13(8-11)10-19-6-5-15(20)18-16(17(19)21)14-3-4-14/h7-9,14,16H,3-6,10H2,1-2H3,(H,18,20).
What are the key properties of 3-cyclopropyl-1-[(3,5-dimethylphenyl)methyl]-1,4-diazepane-2,5-dione?
3-cyclopropyl-1-[(3,5-dimethylphenyl)methyl]-1,4-diazepane-2,5-dione has a molecular weight of 286.38 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-1-[(3,5-dimethylphenyl)methyl]-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64882673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).