(2Z)-2-[[4-[benzyl(ethyl)amino]phenyl]methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one

C24H27N3O — CID 2306928

IUPAC(2Z)-2-[[4-[benzyl(ethyl)amino]phenyl]methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one
SMILESCCN(Cc1ccccc1)c1ccc(/C=C2\N=C3CCCCCN3C2=O)cc1
InChIInChI=1S/C24H27N3O/c1-2-26(18-20-9-5-3-6-10-20)21-14-12-19(13-15-21)17-22-24(28)27-16-8-4-7-11-23(27)25-22/h3,5-6,9-10,12-15,17H,2,4,7-8,11,16,18H2,1H3/b22-17-
InChIKeyVTSCGAFWYSLKAV-XLNRJJMWSA-N
MW373.50 g/mol
LogP4.87
Rot. Bonds5

About (2Z)-2-[[4-[benzyl(ethyl)amino]phenyl]methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one

(2Z)-2-[[4-[benzyl(ethyl)amino]phenyl]methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one (PubChem CID 2306928) has the molecular formula C24H27N3O and a molecular weight of 373.50 g/mol. Its IUPAC name is (2Z)-2-[[4-[benzyl(ethyl)amino]phenyl]methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one.

Molecular Properties

Compound Name(2Z)-2-[[4-[benzyl(ethyl)amino]phenyl]methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one
PubChem CID2306928
Molecular FormulaC24H27N3O
Molecular Weight373.50 g/mol
Exact Mass373.22
IUPAC Name(2Z)-2-[[4-[benzyl(ethyl)amino]phenyl]methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one
SMILESCCN(Cc1ccccc1)c1ccc(/C=C2\N=C3CCCCCN3C2=O)cc1
InChIInChI=1S/C24H27N3O/c1-2-26(18-20-9-5-3-6-10-20)21-14-12-19(13-15-21)17-22-24(28)27-16-8-4-7-11-23(27)25-22/h3,5-6,9-10,12-15,17H,2,4,7-8,11,16,18H2,1H3/b22-17-
InChIKeyVTSCGAFWYSLKAV-XLNRJJMWSA-N
XLogP4.87
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[[4-[benzyl(ethyl)amino]phenyl]methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one?
The IUPAC name of (2Z)-2-[[4-[benzyl(ethyl)amino]phenyl]methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one (CID 2306928) is (2Z)-2-[[4-[benzyl(ethyl)amino]phenyl]methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one.
What is the SMILES notation for (2Z)-2-[[4-[benzyl(ethyl)amino]phenyl]methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one?
The canonical SMILES for (2Z)-2-[[4-[benzyl(ethyl)amino]phenyl]methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one is CCN(Cc1ccccc1)c1ccc(/C=C2\N=C3CCCCCN3C2=O)cc1.
What is the InChIKey of (2Z)-2-[[4-[benzyl(ethyl)amino]phenyl]methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one?
The InChIKey is VTSCGAFWYSLKAV-XLNRJJMWSA-N. The full InChI is InChI=1S/C24H27N3O/c1-2-26(18-20-9-5-3-6-10-20)21-14-12-19(13-15-21)17-22-24(28)27-16-8-4-7-11-23(27)25-22/h3,5-6,9-10,12-15,17H,2,4,7-8,11,16,18H2,1H3/b22-17-.
What are the key properties of (2Z)-2-[[4-[benzyl(ethyl)amino]phenyl]methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one?
(2Z)-2-[[4-[benzyl(ethyl)amino]phenyl]methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one has a molecular weight of 373.50 g/mol, XLogP of 4.87, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[[4-[benzyl(ethyl)amino]phenyl]methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one is sourced from PubChem (CID 2306928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).