N-[(E)-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)methylideneamino]-3-methylfuran-2-carboxamide

C18H20N2O4 — CID 133179478

IUPACN-[(E)-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)methylideneamino]-3-methylfuran-2-carboxamide
SMILESCc1ccoc1C(=O)N/N=C/c1ccc2c(c1)OCC(C)(C)CO2
InChIInChI=1S/C18H20N2O4/c1-12-6-7-22-16(12)17(21)20-19-9-13-4-5-14-15(8-13)24-11-18(2,3)10-23-14/h4-9H,10-11H2,1-3H3,(H,20,21)/b19-9+
InChIKeyHVZRHVDGDIISAM-DJKKODMXSA-N
MW328.37 g/mol
LogP3.15
Rot. Bonds3

About N-[(E)-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)methylideneamino]-3-methylfuran-2-carboxamide

N-[(E)-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)methylideneamino]-3-methylfuran-2-carboxamide (PubChem CID 133179478) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is N-[(E)-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)methylideneamino]-3-methylfuran-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)methylideneamino]-3-methylfuran-2-carboxamide
PubChem CID133179478
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC NameN-[(E)-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)methylideneamino]-3-methylfuran-2-carboxamide
SMILESCc1ccoc1C(=O)N/N=C/c1ccc2c(c1)OCC(C)(C)CO2
InChIInChI=1S/C18H20N2O4/c1-12-6-7-22-16(12)17(21)20-19-9-13-4-5-14-15(8-13)24-11-18(2,3)10-23-14/h4-9H,10-11H2,1-3H3,(H,20,21)/b19-9+
InChIKeyHVZRHVDGDIISAM-DJKKODMXSA-N
XLogP3.15
TPSA73.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(E)-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)methylideneamino]-3-methylfuran-2-carboxamide 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

N-[(Z)-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)methylideneamino]-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine-7-carboxamide
CID 100606540
N-[(E)-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)methylideneamino]pyridine-3-carboxamide
CID 133179477
N-[(Z)-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)methylideneamino]-2-[methyl(methylsulfonyl)amino]acetamide
CID 100606308
N-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-2,5-dimethylfuran-3-carboxamide
CID 6892831
2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]-N-[(Z)-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)methylideneamino]acetamide
CID 100606326
N-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]benzamide
CID 6909474
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]benzamide
CID 6894182
4-tert-butyl-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)benzamide
CID 2643480
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-1,3-benzodioxole-5-carboxamide
CID 2592818
2-N,4-N-bis[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-3,5-dimethyl-1H-pyrrole-2,4-dicarboxamide
CID 6031426
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-chlorobenzamide
CID 5404525
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-hydroxybenzamide
CID 5357673

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)methylideneamino]-3-methylfuran-2-carboxamide?
The IUPAC name of N-[(E)-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)methylideneamino]-3-methylfuran-2-carboxamide (CID 133179478) is N-[(E)-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)methylideneamino]-3-methylfuran-2-carboxamide.
What is the SMILES notation for N-[(E)-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)methylideneamino]-3-methylfuran-2-carboxamide?
The canonical SMILES for N-[(E)-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)methylideneamino]-3-methylfuran-2-carboxamide is Cc1ccoc1C(=O)N/N=C/c1ccc2c(c1)OCC(C)(C)CO2.
What is the InChIKey of N-[(E)-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)methylideneamino]-3-methylfuran-2-carboxamide?
The InChIKey is HVZRHVDGDIISAM-DJKKODMXSA-N. The full InChI is InChI=1S/C18H20N2O4/c1-12-6-7-22-16(12)17(21)20-19-9-13-4-5-14-15(8-13)24-11-18(2,3)10-23-14/h4-9H,10-11H2,1-3H3,(H,20,21)/b19-9+.
What are the key properties of N-[(E)-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)methylideneamino]-3-methylfuran-2-carboxamide?
N-[(E)-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)methylideneamino]-3-methylfuran-2-carboxamide has a molecular weight of 328.37 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)methylideneamino]-3-methylfuran-2-carboxamide is sourced from PubChem (CID 133179478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).