3-bromo-4-ethoxy-N-(heptan-4-ylideneamino)-5-methoxybenzamide

C17H25BrN2O3 — CID 9466612

IUPAC3-bromo-4-ethoxy-N-(heptan-4-ylideneamino)-5-methoxybenzamide
SMILESCCCC(CCC)=NNC(=O)c1cc(Br)c(OCC)c(OC)c1
InChIInChI=1S/C17H25BrN2O3/c1-5-8-13(9-6-2)19-20-17(21)12-10-14(18)16(23-7-3)15(11-12)22-4/h10-11H,5-9H2,1-4H3,(H,20,21)
InChIKeyDMCDTNKXGFYSKC-UHFFFAOYSA-N
MW385.30 g/mol
LogP4.54
Rot. Bonds9

About 3-bromo-4-ethoxy-N-(heptan-4-ylideneamino)-5-methoxybenzamide

3-bromo-4-ethoxy-N-(heptan-4-ylideneamino)-5-methoxybenzamide (PubChem CID 9466612) has the molecular formula C17H25BrN2O3 and a molecular weight of 385.30 g/mol. Its IUPAC name is 3-bromo-4-ethoxy-N-(heptan-4-ylideneamino)-5-methoxybenzamide.

Molecular Properties

Compound Name3-bromo-4-ethoxy-N-(heptan-4-ylideneamino)-5-methoxybenzamide
PubChem CID9466612
Molecular FormulaC17H25BrN2O3
Molecular Weight385.30 g/mol
Exact Mass384.10
IUPAC Name3-bromo-4-ethoxy-N-(heptan-4-ylideneamino)-5-methoxybenzamide
SMILESCCCC(CCC)=NNC(=O)c1cc(Br)c(OCC)c(OC)c1
InChIInChI=1S/C17H25BrN2O3/c1-5-8-13(9-6-2)19-20-17(21)12-10-14(18)16(23-7-3)15(11-12)22-4/h10-11H,5-9H2,1-4H3,(H,20,21)
InChIKeyDMCDTNKXGFYSKC-UHFFFAOYSA-N
XLogP4.54
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.30
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-4-ethoxy-N-[(Z)-2-ethylbutylideneamino]-5-methoxybenzamide
CID 9466681
3-bromo-4-ethoxy-5-methoxy-N-[2-(methylamino)ethyl]benzamide
CID 119499914
3-bromo-N-[(Z)-2,3-dihydroinden-1-ylideneamino]-4-ethoxy-5-methoxybenzamide
CID 9466659
N-(2-amino-2-methylpropyl)-3-bromo-4-ethoxy-5-methoxybenzamide
CID 119625749
3-bromo-4-ethoxy-N-(3-hydroxypropyl)-5-methoxybenzamide
CID 78796502
3-bromo-4-ethoxy-N-(4-iodophenyl)-5-methoxybenzamide
CID 3348893
N-(2-amino-2-ethylbutyl)-3-bromo-4-ethoxy-5-methoxybenzamide
CID 119639659
3-bromo-4-ethoxy-N-(4-fluoro-2-methoxyphenyl)-5-methoxybenzamide
CID 86926604
3-bromo-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-4-ethoxy-5-methoxybenzamide
CID 135811577
3-bromo-N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-4-ethoxy-5-methoxybenzamide
CID 9259628
3-bromo-4-ethoxy-5-methoxy-N,N-dimethylbenzamide
CID 78784050
N-benzyl-3-bromo-4-ethoxy-5-methoxybenzamide
CID 5008946

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-ethoxy-N-(heptan-4-ylideneamino)-5-methoxybenzamide?
The IUPAC name of 3-bromo-4-ethoxy-N-(heptan-4-ylideneamino)-5-methoxybenzamide (CID 9466612) is 3-bromo-4-ethoxy-N-(heptan-4-ylideneamino)-5-methoxybenzamide.
What is the SMILES notation for 3-bromo-4-ethoxy-N-(heptan-4-ylideneamino)-5-methoxybenzamide?
The canonical SMILES for 3-bromo-4-ethoxy-N-(heptan-4-ylideneamino)-5-methoxybenzamide is CCCC(CCC)=NNC(=O)c1cc(Br)c(OCC)c(OC)c1.
What is the InChIKey of 3-bromo-4-ethoxy-N-(heptan-4-ylideneamino)-5-methoxybenzamide?
The InChIKey is DMCDTNKXGFYSKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrN2O3/c1-5-8-13(9-6-2)19-20-17(21)12-10-14(18)16(23-7-3)15(11-12)22-4/h10-11H,5-9H2,1-4H3,(H,20,21).
What are the key properties of 3-bromo-4-ethoxy-N-(heptan-4-ylideneamino)-5-methoxybenzamide?
3-bromo-4-ethoxy-N-(heptan-4-ylideneamino)-5-methoxybenzamide has a molecular weight of 385.30 g/mol, XLogP of 4.54, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-ethoxy-N-(heptan-4-ylideneamino)-5-methoxybenzamide is sourced from PubChem (CID 9466612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).