3-[(4-imidazol-1-ylphenyl)methylamino]azepan-2-one

C16H20N4O — CID 43782037

IUPAC3-[(4-imidazol-1-ylphenyl)methylamino]azepan-2-one
SMILESO=C1NCCCCC1NCc1ccc(-n2ccnc2)cc1
InChIInChI=1S/C16H20N4O/c21-16-15(3-1-2-8-18-16)19-11-13-4-6-14(7-5-13)20-10-9-17-12-20/h4-7,9-10,12,15,19H,1-3,8,11H2,(H,18,21)
InChIKeyWFGDJMCOEOXXAO-UHFFFAOYSA-N
MW284.36 g/mol
LogP1.63
Rot. Bonds4

About 3-[(4-imidazol-1-ylphenyl)methylamino]azepan-2-one

3-[(4-imidazol-1-ylphenyl)methylamino]azepan-2-one (PubChem CID 43782037) has the molecular formula C16H20N4O and a molecular weight of 284.36 g/mol. Its IUPAC name is 3-[(4-imidazol-1-ylphenyl)methylamino]azepan-2-one.

Molecular Properties

Compound Name3-[(4-imidazol-1-ylphenyl)methylamino]azepan-2-one
PubChem CID43782037
Molecular FormulaC16H20N4O
Molecular Weight284.36 g/mol
Exact Mass284.16
IUPAC Name3-[(4-imidazol-1-ylphenyl)methylamino]azepan-2-one
SMILESO=C1NCCCCC1NCc1ccc(-n2ccnc2)cc1
InChIInChI=1S/C16H20N4O/c21-16-15(3-1-2-8-18-16)19-11-13-4-6-14(7-5-13)20-10-9-17-12-20/h4-7,9-10,12,15,19H,1-3,8,11H2,(H,18,21)
InChIKeyWFGDJMCOEOXXAO-UHFFFAOYSA-N
XLogP1.63
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-imidazol-1-ylphenyl)methylamino]azepan-2-one?
The IUPAC name of 3-[(4-imidazol-1-ylphenyl)methylamino]azepan-2-one (CID 43782037) is 3-[(4-imidazol-1-ylphenyl)methylamino]azepan-2-one.
What is the SMILES notation for 3-[(4-imidazol-1-ylphenyl)methylamino]azepan-2-one?
The canonical SMILES for 3-[(4-imidazol-1-ylphenyl)methylamino]azepan-2-one is O=C1NCCCCC1NCc1ccc(-n2ccnc2)cc1.
What is the InChIKey of 3-[(4-imidazol-1-ylphenyl)methylamino]azepan-2-one?
The InChIKey is WFGDJMCOEOXXAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O/c21-16-15(3-1-2-8-18-16)19-11-13-4-6-14(7-5-13)20-10-9-17-12-20/h4-7,9-10,12,15,19H,1-3,8,11H2,(H,18,21).
What are the key properties of 3-[(4-imidazol-1-ylphenyl)methylamino]azepan-2-one?
3-[(4-imidazol-1-ylphenyl)methylamino]azepan-2-one has a molecular weight of 284.36 g/mol, XLogP of 1.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-imidazol-1-ylphenyl)methylamino]azepan-2-one is sourced from PubChem (CID 43782037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).