2-[[(3-ethoxypropylamino)-[2-(3-methoxyphenoxy)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C20H35IN4O4 — CID 111502516

IUPAC2-[[(3-ethoxypropylamino)-[2-(3-methoxyphenoxy)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCOCCCN/C(=N\CC(=O)N(C)C)NCC(C)Oc1cccc(OC)c1.I
InChIInChI=1S/C20H34N4O4.HI/c1-6-27-12-8-11-21-20(23-15-19(25)24(3)4)22-14-16(2)28-18-10-7-9-17(13-18)26-5;/h7,9-10,13,16H,6,8,11-12,14-15H2,1-5H3,(H2,21,22,23);1H
InChIKeyJMEKQHDUVGCXRU-UHFFFAOYSA-N
MW522.43 g/mol
LogP2.13
Rot. Bonds12

About 2-[[(3-ethoxypropylamino)-[2-(3-methoxyphenoxy)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[(3-ethoxypropylamino)-[2-(3-methoxyphenoxy)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 111502516) has the molecular formula C20H35IN4O4 and a molecular weight of 522.43 g/mol. Its IUPAC name is 2-[[(3-ethoxypropylamino)-[2-(3-methoxyphenoxy)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[(3-ethoxypropylamino)-[2-(3-methoxyphenoxy)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID111502516
Molecular FormulaC20H35IN4O4
Molecular Weight522.43 g/mol
Exact Mass522.17
IUPAC Name2-[[(3-ethoxypropylamino)-[2-(3-methoxyphenoxy)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCOCCCN/C(=N\CC(=O)N(C)C)NCC(C)Oc1cccc(OC)c1.I
InChIInChI=1S/C20H34N4O4.HI/c1-6-27-12-8-11-21-20(23-15-19(25)24(3)4)22-14-16(2)28-18-10-7-9-17(13-18)26-5;/h7,9-10,13,16H,6,8,11-12,14-15H2,1-5H3,(H2,21,22,23);1H
InChIKeyJMEKQHDUVGCXRU-UHFFFAOYSA-N
XLogP2.13
TPSA84.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.43
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[(3-ethoxypropylamino)-[2-(3-methoxyphenoxy)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide with MolForge

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Related Compounds

1-(4-ethoxybutyl)-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111679689
2-[[ethylamino-[2-(4-methoxyphenoxy)propylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111788641
2-[[(3-ethoxypropylamino)-(3-phenoxypropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111363796
1-(4-ethoxybutyl)-3-ethyl-2-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111679743
2-[[(3-ethoxypropylamino)-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111178126
2-[[[2-(4-fluorophenoxy)propylamino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111980066
2-[[(3-ethoxypropylamino)-(2-phenylsulfanylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111496187
2-[[[2-(4-fluorophenoxy)propylamino]-(2-methoxyethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111544979
2-[[(3-ethoxypropylamino)-(3-methoxypropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110975876
2-[[(3-ethoxypropylamino)-[2-(2-fluorophenoxy)butylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111968988
ethyl 4-[[N-[2-(3-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide
CID 111679511
2-[[[2-(3,4-dimethoxyphenyl)ethylamino]-(3-ethoxypropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111214216

Frequently Asked Questions

What is the IUPAC name of 2-[[(3-ethoxypropylamino)-[2-(3-methoxyphenoxy)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[(3-ethoxypropylamino)-[2-(3-methoxyphenoxy)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 111502516) is 2-[[(3-ethoxypropylamino)-[2-(3-methoxyphenoxy)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[(3-ethoxypropylamino)-[2-(3-methoxyphenoxy)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[(3-ethoxypropylamino)-[2-(3-methoxyphenoxy)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CCOCCCN/C(=N\CC(=O)N(C)C)NCC(C)Oc1cccc(OC)c1.I.
What is the InChIKey of 2-[[(3-ethoxypropylamino)-[2-(3-methoxyphenoxy)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is JMEKQHDUVGCXRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O4.HI/c1-6-27-12-8-11-21-20(23-15-19(25)24(3)4)22-14-16(2)28-18-10-7-9-17(13-18)26-5;/h7,9-10,13,16H,6,8,11-12,14-15H2,1-5H3,(H2,21,22,23);1H.
What are the key properties of 2-[[(3-ethoxypropylamino)-[2-(3-methoxyphenoxy)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[(3-ethoxypropylamino)-[2-(3-methoxyphenoxy)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 522.43 g/mol, XLogP of 2.13, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-ethoxypropylamino)-[2-(3-methoxyphenoxy)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 111502516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).