N-[(E)-6-bicyclo[3.2.0]hept-2-enylideneamino]-3,4,5-triethoxybenzamide

C20H26N2O4 — CID 6168805

IUPACN-[(E)-6-bicyclo[3.2.0]hept-2-enylideneamino]-3,4,5-triethoxybenzamide
SMILESCCOc1cc(C(=O)N/N=C2\CC3C=CCC23)cc(OCC)c1OCC
InChIInChI=1S/C20H26N2O4/c1-4-24-17-11-14(12-18(25-5-2)19(17)26-6-3)20(23)22-21-16-10-13-8-7-9-15(13)16/h7-8,11-13,15H,4-6,9-10H2,1-3H3,(H,22,23)/b21-16+
InChIKeyKVNSPZJFCLHDFD-LTGZKZEYSA-N
MW358.44 g/mol
LogP3.56
Rot. Bonds8

About N-[(E)-6-bicyclo[3.2.0]hept-2-enylideneamino]-3,4,5-triethoxybenzamide

N-[(E)-6-bicyclo[3.2.0]hept-2-enylideneamino]-3,4,5-triethoxybenzamide (PubChem CID 6168805) has the molecular formula C20H26N2O4 and a molecular weight of 358.44 g/mol. Its IUPAC name is N-[(E)-6-bicyclo[3.2.0]hept-2-enylideneamino]-3,4,5-triethoxybenzamide.

Molecular Properties

Compound NameN-[(E)-6-bicyclo[3.2.0]hept-2-enylideneamino]-3,4,5-triethoxybenzamide
PubChem CID6168805
Molecular FormulaC20H26N2O4
Molecular Weight358.44 g/mol
Exact Mass358.19
IUPAC NameN-[(E)-6-bicyclo[3.2.0]hept-2-enylideneamino]-3,4,5-triethoxybenzamide
SMILESCCOc1cc(C(=O)N/N=C2\CC3C=CCC23)cc(OCC)c1OCC
InChIInChI=1S/C20H26N2O4/c1-4-24-17-11-14(12-18(25-5-2)19(17)26-6-3)20(23)22-21-16-10-13-8-7-9-15(13)16/h7-8,11-13,15H,4-6,9-10H2,1-3H3,(H,22,23)/b21-16+
InChIKeyKVNSPZJFCLHDFD-LTGZKZEYSA-N
XLogP3.56
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-[(1R,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-3,4-dimethoxybenzamide
CID 9232780
N-(6-bicyclo[3.2.0]hept-2-enylideneamino)-3,4,5-trihydroxybenzamide
CID 4112713
N-[(Z)-[(1S,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-4-[(4-tert-butylphenoxy)methyl]benzamide
CID 8518027
3,4,5-triethoxy-N-[(Z)-[(3S)-3-methylcyclohexylidene]amino]benzamide
CID 7858460
3,4,5-triethoxy-N-[(4-methylcyclohexylidene)amino]benzamide
CID 5102951
N-[(Z)-[(1R,5R)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-1-ethyl-2-methylbenzimidazole-5-carboxamide
CID 9016945
N-[(E)-[(1R,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-3-methyl-4-nitrobenzamide
CID 40544225
N-[(E)-[(1S,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-3-methylbutanamide
CID 40570300
N-[(Z)-[(1S,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-2-(2-chlorophenoxy)acetamide
CID 9315386
3,4,5-triethoxy-N-[(E)-pentan-2-ylideneamino]benzamide
CID 19685354
N-(cyclohex-3-en-1-ylmethylideneamino)-3,4,5-triethoxybenzamide
CID 4284362
N-[(Z)-[(1S,5R)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-2-(2-nitrophenoxy)acetamide
CID 9467244

Frequently Asked Questions

What is the IUPAC name of N-[(E)-6-bicyclo[3.2.0]hept-2-enylideneamino]-3,4,5-triethoxybenzamide?
The IUPAC name of N-[(E)-6-bicyclo[3.2.0]hept-2-enylideneamino]-3,4,5-triethoxybenzamide (CID 6168805) is N-[(E)-6-bicyclo[3.2.0]hept-2-enylideneamino]-3,4,5-triethoxybenzamide.
What is the SMILES notation for N-[(E)-6-bicyclo[3.2.0]hept-2-enylideneamino]-3,4,5-triethoxybenzamide?
The canonical SMILES for N-[(E)-6-bicyclo[3.2.0]hept-2-enylideneamino]-3,4,5-triethoxybenzamide is CCOc1cc(C(=O)N/N=C2\CC3C=CCC23)cc(OCC)c1OCC.
What is the InChIKey of N-[(E)-6-bicyclo[3.2.0]hept-2-enylideneamino]-3,4,5-triethoxybenzamide?
The InChIKey is KVNSPZJFCLHDFD-LTGZKZEYSA-N. The full InChI is InChI=1S/C20H26N2O4/c1-4-24-17-11-14(12-18(25-5-2)19(17)26-6-3)20(23)22-21-16-10-13-8-7-9-15(13)16/h7-8,11-13,15H,4-6,9-10H2,1-3H3,(H,22,23)/b21-16+.
What are the key properties of N-[(E)-6-bicyclo[3.2.0]hept-2-enylideneamino]-3,4,5-triethoxybenzamide?
N-[(E)-6-bicyclo[3.2.0]hept-2-enylideneamino]-3,4,5-triethoxybenzamide has a molecular weight of 358.44 g/mol, XLogP of 3.56, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-6-bicyclo[3.2.0]hept-2-enylideneamino]-3,4,5-triethoxybenzamide is sourced from PubChem (CID 6168805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).