[(E)-[(2E)-2-[(4-chlorophenyl)methylidene]-3-oxo-5,6,7,8-tetrahydroimidazo[1,2-a]azepin-9-ylidene]methyl]-dimethylazanium

C18H21ClN3O+ — CID 2348997

IUPAC[(E)-[(2E)-2-[(4-chlorophenyl)methylidene]-3-oxo-5,6,7,8-tetrahydroimidazo[1,2-a]azepin-9-ylidene]methyl]-dimethylazanium
SMILESC[NH+](C)/C=C1\CCCCN2C(=O)/C(=C\c3ccc(Cl)cc3)N=C12
InChIInChI=1S/C18H20ClN3O/c1-21(2)12-14-5-3-4-10-22-17(14)20-16(18(22)23)11-13-6-8-15(19)9-7-13/h6-9,11-12H,3-5,10H2,1-2H3/p+1/b14-12+,16-11+
InChIKeyOXWAGVXYILJGII-LOAPMXLUSA-O
MW330.84 g/mol
LogP2.13
Rot. Bonds2

About [(E)-[(2E)-2-[(4-chlorophenyl)methylidene]-3-oxo-5,6,7,8-tetrahydroimidazo[1,2-a]azepin-9-ylidene]methyl]-dimethylazanium

[(E)-[(2E)-2-[(4-chlorophenyl)methylidene]-3-oxo-5,6,7,8-tetrahydroimidazo[1,2-a]azepin-9-ylidene]methyl]-dimethylazanium (PubChem CID 2348997) has the molecular formula C18H21ClN3O+ and a molecular weight of 330.84 g/mol. Its IUPAC name is [(E)-[(2E)-2-[(4-chlorophenyl)methylidene]-3-oxo-5,6,7,8-tetrahydroimidazo[1,2-a]azepin-9-ylidene]methyl]-dimethylazanium.

Molecular Properties

Compound Name[(E)-[(2E)-2-[(4-chlorophenyl)methylidene]-3-oxo-5,6,7,8-tetrahydroimidazo[1,2-a]azepin-9-ylidene]methyl]-dimethylazanium
PubChem CID2348997
Molecular FormulaC18H21ClN3O+
Molecular Weight330.84 g/mol
Exact Mass330.14
IUPAC Name[(E)-[(2E)-2-[(4-chlorophenyl)methylidene]-3-oxo-5,6,7,8-tetrahydroimidazo[1,2-a]azepin-9-ylidene]methyl]-dimethylazanium
SMILESC[NH+](C)/C=C1\CCCCN2C(=O)/C(=C\c3ccc(Cl)cc3)N=C12
InChIInChI=1S/C18H20ClN3O/c1-21(2)12-14-5-3-4-10-22-17(14)20-16(18(22)23)11-13-6-8-15(19)9-7-13/h6-9,11-12H,3-5,10H2,1-2H3/p+1/b14-12+,16-11+
InChIKeyOXWAGVXYILJGII-LOAPMXLUSA-O
XLogP2.13
TPSA37.11 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.84
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2E,9E)-9-(dimethylaminomethylidene)-2-[(4-fluorophenyl)methylidene]-5,6,7,8-tetrahydroimidazo[1,2-a]azepin-3-one
CID 2393638
(6E)-6-[(4-chlorophenyl)methylidene]-2,3-dihydroimidazo[2,1-b][1,3]thiazol-5-one
CID 6449139
2-[(4-methoxyphenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one
CID 5078039
2-[(4-ethoxyphenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one
CID 4531629
methyl 4-[(Z)-(3-oxo-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-2-ylidene)methyl]benzoate
CID 706806
5-[(4-chlorophenyl)methylidene]-3-methyl-2-phenylimidazol-4-one
CID 71951452
(2Z)-2-[(4-chlorophenyl)methylidene]cyclohexan-1-one
CID 6450877
(2E)-2-[(4-chlorophenyl)methylidene]cyclooctan-1-one
CID 12682640
(5Z)-5-[(4-chlorophenyl)methylidene]-3-[2-[(4E)-4-[(4-chlorophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]ethyl]-2-phenylimidazol-4-one
CID 6532748
2-[(4-chlorophenyl)methylidene]cycloheptane-1,3-dione
CID 86059583
(5Z)-3-(4-chlorophenyl)-5-[(4-chlorophenyl)methylidene]-2-phenylimidazol-4-one
CID 6014630
(2Z)-2-[[4-[benzyl(ethyl)amino]phenyl]methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one
CID 2306928

Frequently Asked Questions

What is the IUPAC name of [(E)-[(2E)-2-[(4-chlorophenyl)methylidene]-3-oxo-5,6,7,8-tetrahydroimidazo[1,2-a]azepin-9-ylidene]methyl]-dimethylazanium?
The IUPAC name of [(E)-[(2E)-2-[(4-chlorophenyl)methylidene]-3-oxo-5,6,7,8-tetrahydroimidazo[1,2-a]azepin-9-ylidene]methyl]-dimethylazanium (CID 2348997) is [(E)-[(2E)-2-[(4-chlorophenyl)methylidene]-3-oxo-5,6,7,8-tetrahydroimidazo[1,2-a]azepin-9-ylidene]methyl]-dimethylazanium.
What is the SMILES notation for [(E)-[(2E)-2-[(4-chlorophenyl)methylidene]-3-oxo-5,6,7,8-tetrahydroimidazo[1,2-a]azepin-9-ylidene]methyl]-dimethylazanium?
The canonical SMILES for [(E)-[(2E)-2-[(4-chlorophenyl)methylidene]-3-oxo-5,6,7,8-tetrahydroimidazo[1,2-a]azepin-9-ylidene]methyl]-dimethylazanium is C[NH+](C)/C=C1\CCCCN2C(=O)/C(=C\c3ccc(Cl)cc3)N=C12.
What is the InChIKey of [(E)-[(2E)-2-[(4-chlorophenyl)methylidene]-3-oxo-5,6,7,8-tetrahydroimidazo[1,2-a]azepin-9-ylidene]methyl]-dimethylazanium?
The InChIKey is OXWAGVXYILJGII-LOAPMXLUSA-O. The full InChI is InChI=1S/C18H20ClN3O/c1-21(2)12-14-5-3-4-10-22-17(14)20-16(18(22)23)11-13-6-8-15(19)9-7-13/h6-9,11-12H,3-5,10H2,1-2H3/p+1/b14-12+,16-11+.
What are the key properties of [(E)-[(2E)-2-[(4-chlorophenyl)methylidene]-3-oxo-5,6,7,8-tetrahydroimidazo[1,2-a]azepin-9-ylidene]methyl]-dimethylazanium?
[(E)-[(2E)-2-[(4-chlorophenyl)methylidene]-3-oxo-5,6,7,8-tetrahydroimidazo[1,2-a]azepin-9-ylidene]methyl]-dimethylazanium has a molecular weight of 330.84 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[(2E)-2-[(4-chlorophenyl)methylidene]-3-oxo-5,6,7,8-tetrahydroimidazo[1,2-a]azepin-9-ylidene]methyl]-dimethylazanium is sourced from PubChem (CID 2348997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).