N-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-4-ethoxybenzamide

C18H18N2O4 — CID 3420877

IUPACN-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)NN=C(C)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C18H18N2O4/c1-3-22-15-7-4-13(5-8-15)18(21)20-19-12(2)14-6-9-16-17(10-14)24-11-23-16/h4-10H,3,11H2,1-2H3,(H,20,21)
InChIKeyOYMYGIVRRZQMOQ-UHFFFAOYSA-N
MW326.35 g/mol
LogP2.97
Rot. Bonds5

About N-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-4-ethoxybenzamide

N-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-4-ethoxybenzamide (PubChem CID 3420877) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is N-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-4-ethoxybenzamide.

Molecular Properties

Compound NameN-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-4-ethoxybenzamide
PubChem CID3420877
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC NameN-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)NN=C(C)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C18H18N2O4/c1-3-22-15-7-4-13(5-8-15)18(21)20-19-12(2)14-6-9-16-17(10-14)24-11-23-16/h4-10H,3,11H2,1-2H3,(H,20,21)
InChIKeyOYMYGIVRRZQMOQ-UHFFFAOYSA-N
XLogP2.97
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 52.97
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'}

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Related Compounds

N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]benzamide
CID 5416358
N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6255410
N-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]pyridine-4-carboxamide
CID 6941497
N-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-4-propan-2-ylbenzamide
CID 3616395
N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3,4,5-trimethoxybenzamide
CID 6028855
1,3-benzodioxol-5-yl-(4-ethoxyphenyl)methanone
CID 43338385
N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-4-ethoxybenzamide
CID 6180657
N-[(E)-1-[4-(difluoromethoxy)phenyl]ethylideneamino]-1,3-benzodioxole-5-carboxamide
CID 42991318
N-[1-(4-ethoxyphenyl)ethylideneamino]benzamide
CID 912000
N-[1-(4-ethoxyphenyl)ethylideneamino]-4-fluorobenzamide
CID 3617176
N-[(Z)-1-(4-aminophenyl)ethylideneamino]-4-ethoxybenzamide
CID 6375501
N-[1-(3-hydroxyphenyl)ethylideneamino]-1,3-benzodioxole-5-carboxamide
CID 4103586

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-4-ethoxybenzamide?
The IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-4-ethoxybenzamide (CID 3420877) is N-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-4-ethoxybenzamide.
What is the SMILES notation for N-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-4-ethoxybenzamide?
The canonical SMILES for N-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-4-ethoxybenzamide is CCOc1ccc(C(=O)NN=C(C)c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of N-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-4-ethoxybenzamide?
The InChIKey is OYMYGIVRRZQMOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4/c1-3-22-15-7-4-13(5-8-15)18(21)20-19-12(2)14-6-9-16-17(10-14)24-11-23-16/h4-10H,3,11H2,1-2H3,(H,20,21).
What are the key properties of N-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-4-ethoxybenzamide?
N-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-4-ethoxybenzamide has a molecular weight of 326.35 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-4-ethoxybenzamide is sourced from PubChem (CID 3420877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).