N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-3,4-diethoxybenzamide

C20H23BrN2O5 — CID 126320857

IUPACN-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-3,4-diethoxybenzamide
SMILESCCOc1ccc(C(=O)N/N=C/c2cc(Br)c(OC)c(OC)c2)cc1OCC
InChIInChI=1S/C20H23BrN2O5/c1-5-27-16-8-7-14(11-17(16)28-6-2)20(24)23-22-12-13-9-15(21)19(26-4)18(10-13)25-3/h7-12H,5-6H2,1-4H3,(H,23,24)/b22-12+
InChIKeyGZKMTJXOVMPBEZ-WSDLNYQXSA-N
MW451.32 g/mol
LogP4.03
Rot. Bonds9

About N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-3,4-diethoxybenzamide

N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-3,4-diethoxybenzamide (PubChem CID 126320857) has the molecular formula C20H23BrN2O5 and a molecular weight of 451.32 g/mol. Its IUPAC name is N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-3,4-diethoxybenzamide.

Molecular Properties

Compound NameN-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-3,4-diethoxybenzamide
PubChem CID126320857
Molecular FormulaC20H23BrN2O5
Molecular Weight451.32 g/mol
Exact Mass450.08
IUPAC NameN-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-3,4-diethoxybenzamide
SMILESCCOc1ccc(C(=O)N/N=C/c2cc(Br)c(OC)c(OC)c2)cc1OCC
InChIInChI=1S/C20H23BrN2O5/c1-5-27-16-8-7-14(11-17(16)28-6-2)20(24)23-22-12-13-9-15(21)19(26-4)18(10-13)25-3/h7-12H,5-6H2,1-4H3,(H,23,24)/b22-12+
InChIKeyGZKMTJXOVMPBEZ-WSDLNYQXSA-N
XLogP4.03
TPSA78.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.32
LogP ≤ 54.03
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

4-[[2-bromo-4-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126327206
N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-ethoxy-3-methoxybenzamide
CID 137068504
N-[(Z)-(3-bromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-4-fluorobenzamide
CID 9016730
2-[2-bromo-4-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetic acid
CID 126320770
N-[(E)-[3-bromo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide
CID 126307211
N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-4-ethoxy-3-methoxybenzamide
CID 126309366
N-[(E)-(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-3-ethoxy-4-propoxybenzamide
CID 126330861
N-[(E)-[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3,4-diethoxybenzamide
CID 126338783
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3,4-diethoxybenzamide
CID 126324627
N-[(E)-[4-(2-anilino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide
CID 126321980
N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-2-(2-ethoxyphenoxy)acetamide
CID 19190612
N-[(E)-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide
CID 126309627

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-3,4-diethoxybenzamide?
The IUPAC name of N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-3,4-diethoxybenzamide (CID 126320857) is N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-3,4-diethoxybenzamide.
What is the SMILES notation for N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-3,4-diethoxybenzamide?
The canonical SMILES for N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-3,4-diethoxybenzamide is CCOc1ccc(C(=O)N/N=C/c2cc(Br)c(OC)c(OC)c2)cc1OCC.
What is the InChIKey of N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-3,4-diethoxybenzamide?
The InChIKey is GZKMTJXOVMPBEZ-WSDLNYQXSA-N. The full InChI is InChI=1S/C20H23BrN2O5/c1-5-27-16-8-7-14(11-17(16)28-6-2)20(24)23-22-12-13-9-15(21)19(26-4)18(10-13)25-3/h7-12H,5-6H2,1-4H3,(H,23,24)/b22-12+.
What are the key properties of N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-3,4-diethoxybenzamide?
N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-3,4-diethoxybenzamide has a molecular weight of 451.32 g/mol, XLogP of 4.03, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-3,4-diethoxybenzamide is sourced from PubChem (CID 126320857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).