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

C26H29N3O4 — CID 4884630

IUPACN-(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
SMILESCOc1cc(C=C2N=C3CCCCCN3C2=O)ccc1OCC(=O)Nc1ccc(C)c(C)c1
InChIInChI=1S/C26H29N3O4/c1-17-8-10-20(13-18(17)2)27-25(30)16-33-22-11-9-19(15-23(22)32-3)14-21-26(31)29-12-6-4-5-7-24(29)28-21/h8-11,13-15H,4-7,12,16H2,1-3H3,(H,27,30)
InChIKeyGEWLLSLTSMCUIQ-UHFFFAOYSA-N
MW447.54 g/mol
LogP4.49
Rot. Bonds6

About 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

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 (PubChem CID 4884630) has the molecular formula C26H29N3O4 and a molecular weight of 447.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID4884630
Molecular FormulaC26H29N3O4
Molecular Weight447.54 g/mol
Exact Mass447.22
IUPAC NameN-(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
SMILESCOc1cc(C=C2N=C3CCCCCN3C2=O)ccc1OCC(=O)Nc1ccc(C)c(C)c1
InChIInChI=1S/C26H29N3O4/c1-17-8-10-20(13-18(17)2)27-25(30)16-33-22-11-9-19(15-23(22)32-3)14-21-26(31)29-12-6-4-5-7-24(29)28-21/h8-11,13-15H,4-7,12,16H2,1-3H3,(H,27,30)
InChIKeyGEWLLSLTSMCUIQ-UHFFFAOYSA-N
XLogP4.49
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
N-(3,4-dimethylphenyl)-2-[2-methoxy-4-[(E)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenoxy]acetamide
CID 1109259
N-(3,4-dimethylphenyl)-2-[(5E)-5-[[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126159651
2-[(5E)-5-[[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 126379165
N-(3,4-dimethylphenyl)-2-[2-methoxy-4-[(Z)-[3-(2-morpholin-4-yl-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
CID 6173543
methyl 4-[(Z)-(3-oxo-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-2-ylidene)methyl]benzoate
CID 706806
N-(3,4-dimethylphenyl)-2-[2-methoxy-4-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]acetamide
CID 1239216
2-(4-formyl-2-methoxyphenoxy)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 9468345
N-(3,4-dimethylphenyl)-2-[4-[(E)-(2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetamide
CID 126224008
2-(4-formyl-2-methoxyphenoxy)-N-(4-piperidin-1-ylphenyl)acetamide
CID 26654844
2-[(5E)-5-[[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4-dimethylphenyl)acetamide
CID 126183436
2-[4-[(3,4-dimethylanilino)methyl]-2-methoxyphenoxy]-N-(3,4-dimethylphenyl)acetamide
CID 4019800

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(C=C2N=C3CCCCCN3C2=O)ccc1OCC(=O)Nc1ccc(C)c(C)c1.
What is the InChIKey of 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?
The InChIKey is GEWLLSLTSMCUIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O4/c1-17-8-10-20(13-18(17)2)27-25(30)16-33-22-11-9-19(15-23(22)32-3)14-21-26(31)29-12-6-4-5-7-24(29)28-21/h8-11,13-15H,4-7,12,16H2,1-3H3,(H,27,30).
What are the key properties of 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?
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 has a molecular weight of 447.54 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 4884630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).