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

C18H19BrN2O5 — CID 6875973

IUPACN-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-3,4,5-trimethoxybenzamide
SMILESCOc1ccc(Br)cc1/C=N/NC(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C18H19BrN2O5/c1-23-14-6-5-13(19)7-12(14)10-20-21-18(22)11-8-15(24-2)17(26-4)16(9-11)25-3/h5-10H,1-4H3,(H,21,22)/b20-10+
InChIKeyBPQIAABACRNFPU-KEBDBYFISA-N
MW423.26 g/mol
LogP3.25
Rot. Bonds7

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

N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-3,4,5-trimethoxybenzamide (PubChem CID 6875973) has the molecular formula C18H19BrN2O5 and a molecular weight of 423.26 g/mol. Its IUPAC name is N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-3,4,5-trimethoxybenzamide
PubChem CID6875973
Molecular FormulaC18H19BrN2O5
Molecular Weight423.26 g/mol
Exact Mass422.05
IUPAC NameN-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-3,4,5-trimethoxybenzamide
SMILESCOc1ccc(Br)cc1/C=N/NC(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C18H19BrN2O5/c1-23-14-6-5-13(19)7-12(14)10-20-21-18(22)11-8-15(24-2)17(26-4)16(9-11)25-3/h5-10H,1-4H3,(H,21,22)/b20-10+
InChIKeyBPQIAABACRNFPU-KEBDBYFISA-N
XLogP3.25
TPSA78.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.26
LogP ≤ 53.25
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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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-3,4,5-trimethoxybenzamide?
The IUPAC name of N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-3,4,5-trimethoxybenzamide (CID 6875973) is N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-3,4,5-trimethoxybenzamide is COc1ccc(Br)cc1/C=N/NC(=O)c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-3,4,5-trimethoxybenzamide?
The InChIKey is BPQIAABACRNFPU-KEBDBYFISA-N. The full InChI is InChI=1S/C18H19BrN2O5/c1-23-14-6-5-13(19)7-12(14)10-20-21-18(22)11-8-15(24-2)17(26-4)16(9-11)25-3/h5-10H,1-4H3,(H,21,22)/b20-10+.
What are the key properties of N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-3,4,5-trimethoxybenzamide?
N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-3,4,5-trimethoxybenzamide has a molecular weight of 423.26 g/mol, XLogP of 3.25, 7 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-methoxyphenyl)methylideneamino]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 6875973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).