3-[2-[[ethylamino-(3,4,5-trimethoxyanilino)methylidene]amino]ethyl]-N-methylbenzamide;hydroiodide

C22H31IN4O4 — CID 111772475

IUPAC3-[2-[[ethylamino-(3,4,5-trimethoxyanilino)methylidene]amino]ethyl]-N-methylbenzamide;hydroiodide
SMILESCCN/C(=N\CCc1cccc(C(=O)NC)c1)Nc1cc(OC)c(OC)c(OC)c1.I
InChIInChI=1S/C22H30N4O4.HI/c1-6-24-22(25-11-10-15-8-7-9-16(12-15)21(27)23-2)26-17-13-18(28-3)20(30-5)19(14-17)29-4;/h7-9,12-14H,6,10-11H2,1-5H3,(H,23,27)(H2,24,25,26);1H
InChIKeyIHUNZQYGPONLNE-UHFFFAOYSA-N
MW542.42 g/mol
LogP3.31
Rot. Bonds9

About 3-[2-[[ethylamino-(3,4,5-trimethoxyanilino)methylidene]amino]ethyl]-N-methylbenzamide;hydroiodide

3-[2-[[ethylamino-(3,4,5-trimethoxyanilino)methylidene]amino]ethyl]-N-methylbenzamide;hydroiodide (PubChem CID 111772475) has the molecular formula C22H31IN4O4 and a molecular weight of 542.42 g/mol. Its IUPAC name is 3-[2-[[ethylamino-(3,4,5-trimethoxyanilino)methylidene]amino]ethyl]-N-methylbenzamide;hydroiodide.

Molecular Properties

Compound Name3-[2-[[ethylamino-(3,4,5-trimethoxyanilino)methylidene]amino]ethyl]-N-methylbenzamide;hydroiodide
PubChem CID111772475
Molecular FormulaC22H31IN4O4
Molecular Weight542.42 g/mol
Exact Mass542.14
IUPAC Name3-[2-[[ethylamino-(3,4,5-trimethoxyanilino)methylidene]amino]ethyl]-N-methylbenzamide;hydroiodide
SMILESCCN/C(=N\CCc1cccc(C(=O)NC)c1)Nc1cc(OC)c(OC)c(OC)c1.I
InChIInChI=1S/C22H30N4O4.HI/c1-6-24-22(25-11-10-15-8-7-9-16(12-15)21(27)23-2)26-17-13-18(28-3)20(30-5)19(14-17)29-4;/h7-9,12-14H,6,10-11H2,1-5H3,(H,23,27)(H2,24,25,26);1H
InChIKeyIHUNZQYGPONLNE-UHFFFAOYSA-N
XLogP3.31
TPSA93.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.42
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-[2-[[ethylamino-(3,4,5-trimethoxyanilino)methylidene]amino]ethyl]-N-methylbenzamide
CID 111772476
3-[[[N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111377728
3-[2-[[(cyclopropylamino)-(ethylamino)methylidene]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 75424046
3-[2-[[N-ethyl-N'-[2-(4-methoxyphenyl)ethyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111634512
3-[2-[[amino-(3,4-dimethoxyanilino)methylidene]amino]ethyl]-N-methylbenzamide
CID 111817596
3-[2-[[N-ethyl-N'-[(2,3,4-trimethoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111632156
3-[2-[[[2-(3-acetamidophenoxy)ethylamino]-(ethylamino)methylidene]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111632762
N-methyl-3-[2-[[N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111632915
3-[2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]-N-methylbenzamide
CID 111979205
3-[2-[[ethylamino-[2-(2-methylphenoxy)ethylamino]methylidene]amino]ethyl]-N-methylbenzamide
CID 111631646
3-[2-[[ethylamino-[2-(4-methylphenoxy)ethylamino]methylidene]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111632782
3-[2-[[ethylamino-(heptan-2-ylamino)methylidene]amino]ethyl]-N-methylbenzamide
CID 111773160

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[ethylamino-(3,4,5-trimethoxyanilino)methylidene]amino]ethyl]-N-methylbenzamide;hydroiodide?
The IUPAC name of 3-[2-[[ethylamino-(3,4,5-trimethoxyanilino)methylidene]amino]ethyl]-N-methylbenzamide;hydroiodide (CID 111772475) is 3-[2-[[ethylamino-(3,4,5-trimethoxyanilino)methylidene]amino]ethyl]-N-methylbenzamide;hydroiodide.
What is the SMILES notation for 3-[2-[[ethylamino-(3,4,5-trimethoxyanilino)methylidene]amino]ethyl]-N-methylbenzamide;hydroiodide?
The canonical SMILES for 3-[2-[[ethylamino-(3,4,5-trimethoxyanilino)methylidene]amino]ethyl]-N-methylbenzamide;hydroiodide is CCN/C(=N\CCc1cccc(C(=O)NC)c1)Nc1cc(OC)c(OC)c(OC)c1.I.
What is the InChIKey of 3-[2-[[ethylamino-(3,4,5-trimethoxyanilino)methylidene]amino]ethyl]-N-methylbenzamide;hydroiodide?
The InChIKey is IHUNZQYGPONLNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O4.HI/c1-6-24-22(25-11-10-15-8-7-9-16(12-15)21(27)23-2)26-17-13-18(28-3)20(30-5)19(14-17)29-4;/h7-9,12-14H,6,10-11H2,1-5H3,(H,23,27)(H2,24,25,26);1H.
What are the key properties of 3-[2-[[ethylamino-(3,4,5-trimethoxyanilino)methylidene]amino]ethyl]-N-methylbenzamide;hydroiodide?
3-[2-[[ethylamino-(3,4,5-trimethoxyanilino)methylidene]amino]ethyl]-N-methylbenzamide;hydroiodide has a molecular weight of 542.42 g/mol, XLogP of 3.31, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[ethylamino-(3,4,5-trimethoxyanilino)methylidene]amino]ethyl]-N-methylbenzamide;hydroiodide is sourced from PubChem (CID 111772475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).