2-[(4-ethoxyphenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one

C17H20N2O2 — CID 4531629

IUPAC2-[(4-ethoxyphenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one
SMILESCCOc1ccc(C=C2N=C3CCCCCN3C2=O)cc1
InChIInChI=1S/C17H20N2O2/c1-2-21-14-9-7-13(8-10-14)12-15-17(20)19-11-5-3-4-6-16(19)18-15/h7-10,12H,2-6,11H2,1H3
InChIKeyKXXQYGHZXKBHJN-UHFFFAOYSA-N
MW284.36 g/mol
LogP3.24
Rot. Bonds3

About 2-[(4-ethoxyphenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one

2-[(4-ethoxyphenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one (PubChem CID 4531629) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is 2-[(4-ethoxyphenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one.

Molecular Properties

Compound Name2-[(4-ethoxyphenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one
PubChem CID4531629
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC Name2-[(4-ethoxyphenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one
SMILESCCOc1ccc(C=C2N=C3CCCCCN3C2=O)cc1
InChIInChI=1S/C17H20N2O2/c1-2-21-14-9-7-13(8-10-14)12-15-17(20)19-11-5-3-4-6-16(19)18-15/h7-10,12H,2-6,11H2,1H3
InChIKeyKXXQYGHZXKBHJN-UHFFFAOYSA-N
XLogP3.24
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[(4-methoxyphenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one
CID 5078039
methyl 4-[(Z)-(3-oxo-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-2-ylidene)methyl]benzoate
CID 706806
4-[[2-methoxy-4-[(Z)-(3-oxo-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-2-ylidene)methyl]phenoxy]methyl]benzonitrile
CID 2531622
2-[(2-hydroxy-4-methoxyphenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one
CID 4589281
(2Z)-2-(thiophen-2-ylmethylidene)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one
CID 2331366
2-[[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one
CID 4964081
(2E)-2-[(2-iodophenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one
CID 2324250
(5Z)-2-(azepan-1-yl)-5-[(4-ethoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 780915
2-[(4-ethoxyphenyl)methylidene]cyclohexan-1-one
CID 68643092
N-(3,4-dimethylphenyl)-2-[2-methoxy-4-[(3-oxo-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-2-ylidene)methyl]phenoxy]acetamide
CID 4884630
(2Z)-2-[(5-bromo-2-hydroxyphenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one
CID 706813
2,6-bis[(4-ethoxyphenyl)methylidene]cyclohexan-1-one
CID 5183366

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethoxyphenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one?
The IUPAC name of 2-[(4-ethoxyphenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one (CID 4531629) is 2-[(4-ethoxyphenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one.
What is the SMILES notation for 2-[(4-ethoxyphenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one?
The canonical SMILES for 2-[(4-ethoxyphenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one is CCOc1ccc(C=C2N=C3CCCCCN3C2=O)cc1.
What is the InChIKey of 2-[(4-ethoxyphenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one?
The InChIKey is KXXQYGHZXKBHJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-2-21-14-9-7-13(8-10-14)12-15-17(20)19-11-5-3-4-6-16(19)18-15/h7-10,12H,2-6,11H2,1H3.
What are the key properties of 2-[(4-ethoxyphenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one?
2-[(4-ethoxyphenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one has a molecular weight of 284.36 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethoxyphenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one is sourced from PubChem (CID 4531629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).