5-bromo-N-[(E)-(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]-2-methoxybenzamide

C18H17BrN2O5 — CID 126100905

IUPAC5-bromo-N-[(E)-(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]-2-methoxybenzamide
SMILESCCOc1cc2c(cc1/C=N/NC(=O)c1cc(Br)ccc1OC)OCO2
InChIInChI=1S/C18H17BrN2O5/c1-3-24-15-8-17-16(25-10-26-17)6-11(15)9-20-21-18(22)13-7-12(19)4-5-14(13)23-2/h4-9H,3,10H2,1-2H3,(H,21,22)/b20-9+
InChIKeyDRDCTWXDNUZOPJ-AWQFTUOYSA-N
MW421.25 g/mol
LogP3.35
Rot. Bonds6

About 5-bromo-N-[(E)-(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]-2-methoxybenzamide

5-bromo-N-[(E)-(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]-2-methoxybenzamide (PubChem CID 126100905) has the molecular formula C18H17BrN2O5 and a molecular weight of 421.25 g/mol. Its IUPAC name is 5-bromo-N-[(E)-(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]-2-methoxybenzamide.

Molecular Properties

Compound Name5-bromo-N-[(E)-(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]-2-methoxybenzamide
PubChem CID126100905
Molecular FormulaC18H17BrN2O5
Molecular Weight421.25 g/mol
Exact Mass420.03
IUPAC Name5-bromo-N-[(E)-(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]-2-methoxybenzamide
SMILESCCOc1cc2c(cc1/C=N/NC(=O)c1cc(Br)ccc1OC)OCO2
InChIInChI=1S/C18H17BrN2O5/c1-3-24-15-8-17-16(25-10-26-17)6-11(15)9-20-21-18(22)13-7-12(19)4-5-14(13)23-2/h4-9H,3,10H2,1-2H3,(H,21,22)/b20-9+
InChIKeyDRDCTWXDNUZOPJ-AWQFTUOYSA-N
XLogP3.35
TPSA78.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.25
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

5-bromo-N-[(Z)-(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]-1-benzofuran-2-carboxamide
CID 126107454
5-bromo-2-ethoxy-N-[(2-methoxyphenyl)methylideneamino]benzamide
CID 4101486
N-[(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]-3-hydroxynaphthalene-2-carboxamide
CID 4661039
2-methoxy-N-[(E)-(6-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-4-methylbenzamide
CID 126109428
2-chloro-N-[(Z)-(6-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-4-methylbenzamide
CID 126058894
5-bromo-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-methoxybenzamide
CID 136815793
5-bromo-2-ethoxy-N-[(3-methoxyphenyl)methylideneamino]benzamide
CID 71960212
5-bromo-N-[(5-bromo-2-ethoxyphenyl)methylideneamino]-2-phenylmethoxybenzamide
CID 4080043
N-[(E)-(6-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-2-pyrrol-1-ylbenzamide
CID 126111152
N-[(E)-(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]-3-nitrobenzamide
CID 126104489
4-fluoro-N-[(E)-(6-methoxy-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 126075233
5-bromo-N-[[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]-2-methoxybenzamide
CID 5213749

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(E)-(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]-2-methoxybenzamide?
The IUPAC name of 5-bromo-N-[(E)-(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]-2-methoxybenzamide (CID 126100905) is 5-bromo-N-[(E)-(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]-2-methoxybenzamide.
What is the SMILES notation for 5-bromo-N-[(E)-(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]-2-methoxybenzamide?
The canonical SMILES for 5-bromo-N-[(E)-(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]-2-methoxybenzamide is CCOc1cc2c(cc1/C=N/NC(=O)c1cc(Br)ccc1OC)OCO2.
What is the InChIKey of 5-bromo-N-[(E)-(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]-2-methoxybenzamide?
The InChIKey is DRDCTWXDNUZOPJ-AWQFTUOYSA-N. The full InChI is InChI=1S/C18H17BrN2O5/c1-3-24-15-8-17-16(25-10-26-17)6-11(15)9-20-21-18(22)13-7-12(19)4-5-14(13)23-2/h4-9H,3,10H2,1-2H3,(H,21,22)/b20-9+.
What are the key properties of 5-bromo-N-[(E)-(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]-2-methoxybenzamide?
5-bromo-N-[(E)-(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]-2-methoxybenzamide has a molecular weight of 421.25 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(E)-(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]-2-methoxybenzamide is sourced from PubChem (CID 126100905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).