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

C17H22N2O2 — CID 64973634

IUPAC3-cyclopropyl-1-[(2-ethylphenyl)methyl]-1,4-diazepane-2,5-dione
SMILESCCc1ccccc1CN1CCC(=O)NC(C2CC2)C1=O
InChIInChI=1S/C17H22N2O2/c1-2-12-5-3-4-6-14(12)11-19-10-9-15(20)18-16(17(19)21)13-7-8-13/h3-6,13,16H,2,7-11H2,1H3,(H,18,20)
InChIKeyKCWFLYXEVKJFJU-UHFFFAOYSA-N
MW286.37 g/mol
LogP1.88
Rot. Bonds4

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

3-cyclopropyl-1-[(2-ethylphenyl)methyl]-1,4-diazepane-2,5-dione (PubChem CID 64973634) has the molecular formula C17H22N2O2 and a molecular weight of 286.37 g/mol. Its IUPAC name is 3-cyclopropyl-1-[(2-ethylphenyl)methyl]-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name3-cyclopropyl-1-[(2-ethylphenyl)methyl]-1,4-diazepane-2,5-dione
PubChem CID64973634
Molecular FormulaC17H22N2O2
Molecular Weight286.37 g/mol
Exact Mass286.17
IUPAC Name3-cyclopropyl-1-[(2-ethylphenyl)methyl]-1,4-diazepane-2,5-dione
SMILESCCc1ccccc1CN1CCC(=O)NC(C2CC2)C1=O
InChIInChI=1S/C17H22N2O2/c1-2-12-5-3-4-6-14(12)11-19-10-9-15(20)18-16(17(19)21)13-7-8-13/h3-6,13,16H,2,7-11H2,1H3,(H,18,20)
InChIKeyKCWFLYXEVKJFJU-UHFFFAOYSA-N
XLogP1.88
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-1-[(2-ethylphenyl)methyl]-1,4-diazepane-2,5-dione?
The IUPAC name of 3-cyclopropyl-1-[(2-ethylphenyl)methyl]-1,4-diazepane-2,5-dione (CID 64973634) is 3-cyclopropyl-1-[(2-ethylphenyl)methyl]-1,4-diazepane-2,5-dione.
What is the SMILES notation for 3-cyclopropyl-1-[(2-ethylphenyl)methyl]-1,4-diazepane-2,5-dione?
The canonical SMILES for 3-cyclopropyl-1-[(2-ethylphenyl)methyl]-1,4-diazepane-2,5-dione is CCc1ccccc1CN1CCC(=O)NC(C2CC2)C1=O.
What is the InChIKey of 3-cyclopropyl-1-[(2-ethylphenyl)methyl]-1,4-diazepane-2,5-dione?
The InChIKey is KCWFLYXEVKJFJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-2-12-5-3-4-6-14(12)11-19-10-9-15(20)18-16(17(19)21)13-7-8-13/h3-6,13,16H,2,7-11H2,1H3,(H,18,20).
What are the key properties of 3-cyclopropyl-1-[(2-ethylphenyl)methyl]-1,4-diazepane-2,5-dione?
3-cyclopropyl-1-[(2-ethylphenyl)methyl]-1,4-diazepane-2,5-dione has a molecular weight of 286.37 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-1-[(2-ethylphenyl)methyl]-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64973634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).