N-[1-(3-bromophenyl)ethylideneamino]-3,4,5-trimethoxybenzamide

C18H19BrN2O4 — CID 3496724

IUPACN-[1-(3-bromophenyl)ethylideneamino]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NN=C(C)c2cccc(Br)c2)cc(OC)c1OC
InChIInChI=1S/C18H19BrN2O4/c1-11(12-6-5-7-14(19)8-12)20-21-18(22)13-9-15(23-2)17(25-4)16(10-13)24-3/h5-10H,1-4H3,(H,21,22)
InChIKeyKSBNKADICPTKFA-UHFFFAOYSA-N
MW407.26 g/mol
LogP3.63
Rot. Bonds6

About N-[1-(3-bromophenyl)ethylideneamino]-3,4,5-trimethoxybenzamide

N-[1-(3-bromophenyl)ethylideneamino]-3,4,5-trimethoxybenzamide (PubChem CID 3496724) has the molecular formula C18H19BrN2O4 and a molecular weight of 407.26 g/mol. Its IUPAC name is N-[1-(3-bromophenyl)ethylideneamino]-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-[1-(3-bromophenyl)ethylideneamino]-3,4,5-trimethoxybenzamide
PubChem CID3496724
Molecular FormulaC18H19BrN2O4
Molecular Weight407.26 g/mol
Exact Mass406.05
IUPAC NameN-[1-(3-bromophenyl)ethylideneamino]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NN=C(C)c2cccc(Br)c2)cc(OC)c1OC
InChIInChI=1S/C18H19BrN2O4/c1-11(12-6-5-7-14(19)8-12)20-21-18(22)13-9-15(23-2)17(25-4)16(10-13)24-3/h5-10H,1-4H3,(H,21,22)
InChIKeyKSBNKADICPTKFA-UHFFFAOYSA-N
XLogP3.63
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.26
LogP ≤ 53.63
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

3-bromo-N-[(E)-1-(3-bromophenyl)ethylideneamino]benzamide
CID 19685670
2-[3-[(Z)-C-methyl-N-[(3,4,5-trimethoxybenzoyl)amino]carbonimidoyl]phenoxy]acetic acid
CID 9231733
3,4,5-trimethoxy-N-[(E)-1-(4-phenylphenyl)ethylideneamino]benzamide
CID 6005452
3-bromo-N-[1-(3-methylphenyl)ethylideneamino]benzamide
CID 3319660
N-[1-(5-bromothiophen-2-yl)ethylideneamino]-3,4,5-trimethoxybenzamide
CID 3537672
4-bromo-N-[1-(3,4-dimethoxyphenyl)ethylideneamino]benzamide
CID 4085100
N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3,4,5-trimethoxybenzamide
CID 6028855
3,4,5-trimethoxy-N-[(Z)-1-(4-propan-2-yloxyphenyl)ethylideneamino]benzamide
CID 9231843
3,5-dimethoxy-N-[(Z)-1-(3-methoxyphenyl)ethylideneamino]benzamide
CID 9461084
N-[1-(3-bromophenyl)ethylideneamino]-2-(4-methoxyphenoxy)acetamide
CID 4001401
3-bromo-N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]benzamide
CID 5334858
N-[1-(2,4-dihydroxyphenyl)ethylideneamino]-3,4,5-trimethoxybenzamide
CID 4047183

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromophenyl)ethylideneamino]-3,4,5-trimethoxybenzamide?
The IUPAC name of N-[1-(3-bromophenyl)ethylideneamino]-3,4,5-trimethoxybenzamide (CID 3496724) is N-[1-(3-bromophenyl)ethylideneamino]-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-[1-(3-bromophenyl)ethylideneamino]-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-[1-(3-bromophenyl)ethylideneamino]-3,4,5-trimethoxybenzamide is COc1cc(C(=O)NN=C(C)c2cccc(Br)c2)cc(OC)c1OC.
What is the InChIKey of N-[1-(3-bromophenyl)ethylideneamino]-3,4,5-trimethoxybenzamide?
The InChIKey is KSBNKADICPTKFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O4/c1-11(12-6-5-7-14(19)8-12)20-21-18(22)13-9-15(23-2)17(25-4)16(10-13)24-3/h5-10H,1-4H3,(H,21,22).
What are the key properties of N-[1-(3-bromophenyl)ethylideneamino]-3,4,5-trimethoxybenzamide?
N-[1-(3-bromophenyl)ethylideneamino]-3,4,5-trimethoxybenzamide has a molecular weight of 407.26 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-bromophenyl)ethylideneamino]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 3496724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).