N-[(E)-(5-bromo-2-propoxyphenyl)methylideneamino]-3,4,5-trimethoxybenzamide

C20H23BrN2O5 — CID 6876660

IUPACN-[(E)-(5-bromo-2-propoxyphenyl)methylideneamino]-3,4,5-trimethoxybenzamide
SMILESCCCOc1ccc(Br)cc1/C=N/NC(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C20H23BrN2O5/c1-5-8-28-16-7-6-15(21)9-14(16)12-22-23-20(24)13-10-17(25-2)19(27-4)18(11-13)26-3/h6-7,9-12H,5,8H2,1-4H3,(H,23,24)/b22-12+
InChIKeyCVXHBWAYDZRISX-WSDLNYQXSA-N
MW451.32 g/mol
LogP4.03
Rot. Bonds9

About N-[(E)-(5-bromo-2-propoxyphenyl)methylideneamino]-3,4,5-trimethoxybenzamide

N-[(E)-(5-bromo-2-propoxyphenyl)methylideneamino]-3,4,5-trimethoxybenzamide (PubChem CID 6876660) has the molecular formula C20H23BrN2O5 and a molecular weight of 451.32 g/mol. Its IUPAC name is N-[(E)-(5-bromo-2-propoxyphenyl)methylideneamino]-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-[(E)-(5-bromo-2-propoxyphenyl)methylideneamino]-3,4,5-trimethoxybenzamide
PubChem CID6876660
Molecular FormulaC20H23BrN2O5
Molecular Weight451.32 g/mol
Exact Mass450.08
IUPAC NameN-[(E)-(5-bromo-2-propoxyphenyl)methylideneamino]-3,4,5-trimethoxybenzamide
SMILESCCCOc1ccc(Br)cc1/C=N/NC(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C20H23BrN2O5/c1-5-8-28-16-7-6-15(21)9-14(16)12-22-23-20(24)13-10-17(25-2)19(27-4)18(11-13)26-3/h6-7,9-12H,5,8H2,1-4H3,(H,23,24)/b22-12+
InChIKeyCVXHBWAYDZRISX-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

N'-(5-Bromo-2-hydroxybenzylidene)-3,4-dimethoxybenzohydrazide
CID 135558504
4-Bromo-N'-[(E)-(2,4-dimethoxyphenyl)methylidene]benzohydrazide
CID 5721838
N'-(5-bromo-2-methoxybenzylidene)-3,4,5-trimethoxybenzohydrazide
CID 6875973
N'-(3-cyclohexen-1-ylmethylene)-3,4,5-trimethoxybenzohydrazide
CID 9608488
N'-(3-cyclohexen-1-ylmethylene)-3,4,5-triethoxybenzohydrazide
CID 9656093
N'-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 135420141
N'-[(5-bromo-2-methoxyphenyl)methylene]-3,4-dimethoxybenzenecarbohydrazide
CID 6893059
N'-(3-bromo-4-ethoxy-5-methoxybenzylidene)benzohydrazide
CID 5453070
3,4,5-Trimethoxy-benzoic acid 2-[(4-methyl-benzoyl)-hydrazonomethyl]-phenyl ester
CID 6871634
N-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-3,4,5-triethoxybenzamide
CID 6901944
N-[(E)-(2,4-dipropoxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6906579
4-[(3-bromobenzyl)oxy]-N'-(3-methoxybenzylidene)benzohydrazide
CID 9585083

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(5-bromo-2-propoxyphenyl)methylideneamino]-3,4,5-trimethoxybenzamide?
The IUPAC name of N-[(E)-(5-bromo-2-propoxyphenyl)methylideneamino]-3,4,5-trimethoxybenzamide (CID 6876660) is N-[(E)-(5-bromo-2-propoxyphenyl)methylideneamino]-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-[(E)-(5-bromo-2-propoxyphenyl)methylideneamino]-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-[(E)-(5-bromo-2-propoxyphenyl)methylideneamino]-3,4,5-trimethoxybenzamide is CCCOc1ccc(Br)cc1/C=N/NC(=O)c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of N-[(E)-(5-bromo-2-propoxyphenyl)methylideneamino]-3,4,5-trimethoxybenzamide?
The InChIKey is CVXHBWAYDZRISX-WSDLNYQXSA-N. The full InChI is InChI=1S/C20H23BrN2O5/c1-5-8-28-16-7-6-15(21)9-14(16)12-22-23-20(24)13-10-17(25-2)19(27-4)18(11-13)26-3/h6-7,9-12H,5,8H2,1-4H3,(H,23,24)/b22-12+.
What are the key properties of N-[(E)-(5-bromo-2-propoxyphenyl)methylideneamino]-3,4,5-trimethoxybenzamide?
N-[(E)-(5-bromo-2-propoxyphenyl)methylideneamino]-3,4,5-trimethoxybenzamide 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)-(5-bromo-2-propoxyphenyl)methylideneamino]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 6876660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).