2-[[ethylamino-[2-(3-methylphenoxy)propylamino]methylidene]amino]-N-propylacetamide;hydroiodide

C18H31IN4O2 — CID 111686147

IUPAC2-[[ethylamino-[2-(3-methylphenoxy)propylamino]methylidene]amino]-N-propylacetamide;hydroiodide
SMILESCCCNC(=O)C/N=C(\NCC)NCC(C)Oc1cccc(C)c1.I
InChIInChI=1S/C18H30N4O2.HI/c1-5-10-20-17(23)13-22-18(19-6-2)21-12-15(4)24-16-9-7-8-14(3)11-16;/h7-9,11,15H,5-6,10,12-13H2,1-4H3,(H,20,23)(H2,19,21,22);1H
InChIKeyIGIMXZZNZNAAMB-UHFFFAOYSA-N
MW462.38 g/mol
LogP2.46
Rot. Bonds9

About 2-[[ethylamino-[2-(3-methylphenoxy)propylamino]methylidene]amino]-N-propylacetamide;hydroiodide

2-[[ethylamino-[2-(3-methylphenoxy)propylamino]methylidene]amino]-N-propylacetamide;hydroiodide (PubChem CID 111686147) has the molecular formula C18H31IN4O2 and a molecular weight of 462.38 g/mol. Its IUPAC name is 2-[[ethylamino-[2-(3-methylphenoxy)propylamino]methylidene]amino]-N-propylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[ethylamino-[2-(3-methylphenoxy)propylamino]methylidene]amino]-N-propylacetamide;hydroiodide
PubChem CID111686147
Molecular FormulaC18H31IN4O2
Molecular Weight462.38 g/mol
Exact Mass462.15
IUPAC Name2-[[ethylamino-[2-(3-methylphenoxy)propylamino]methylidene]amino]-N-propylacetamide;hydroiodide
SMILESCCCNC(=O)C/N=C(\NCC)NCC(C)Oc1cccc(C)c1.I
InChIInChI=1S/C18H30N4O2.HI/c1-5-10-20-17(23)13-22-18(19-6-2)21-12-15(4)24-16-9-7-8-14(3)11-16;/h7-9,11,15H,5-6,10,12-13H2,1-4H3,(H,20,23)(H2,19,21,22);1H
InChIKeyIGIMXZZNZNAAMB-UHFFFAOYSA-N
XLogP2.46
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.38
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

2-[[ethylamino-[2-(4-fluorophenoxy)propylamino]methylidene]amino]-N-propylacetamide;hydroiodide
CID 111678855
2-[[ethylamino-[2-(4-fluorophenoxy)propylamino]methylidene]amino]-N-propylacetamide
CID 111678856
N-ethyl-2-[[ethylamino-[2-(3-fluorophenoxy)propylamino]methylidene]amino]acetamide;hydroiodide
CID 111681213
3-[[ethylamino-[2-(3-methylphenoxy)propylamino]methylidene]amino]-2,2-dimethylpropanamide;hydroiodide
CID 111685705
1-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide
CID 111685291
2-[[ethylamino-[2-(3-methylphenoxy)propylamino]methylidene]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide
CID 111685821
N-ethyl-2-[[ethylamino-[2-(2-methylphenoxy)propylamino]methylidene]amino]acetamide;hydroiodide
CID 111686449
1-ethyl-3-[2-(3-methylphenoxy)propyl]-2-[(4-methylsulfonylphenyl)methyl]guanidine
CID 111686060
4-[[[ethylamino-[2-(3-methylphenoxy)propylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111685392
3-[[N-ethyl-N'-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111685389
1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide
CID 111686171
1-ethyl-3-[2-(3-methylphenoxy)propyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111685944

Frequently Asked Questions

What is the IUPAC name of 2-[[ethylamino-[2-(3-methylphenoxy)propylamino]methylidene]amino]-N-propylacetamide;hydroiodide?
The IUPAC name of 2-[[ethylamino-[2-(3-methylphenoxy)propylamino]methylidene]amino]-N-propylacetamide;hydroiodide (CID 111686147) is 2-[[ethylamino-[2-(3-methylphenoxy)propylamino]methylidene]amino]-N-propylacetamide;hydroiodide.
What is the SMILES notation for 2-[[ethylamino-[2-(3-methylphenoxy)propylamino]methylidene]amino]-N-propylacetamide;hydroiodide?
The canonical SMILES for 2-[[ethylamino-[2-(3-methylphenoxy)propylamino]methylidene]amino]-N-propylacetamide;hydroiodide is CCCNC(=O)C/N=C(\NCC)NCC(C)Oc1cccc(C)c1.I.
What is the InChIKey of 2-[[ethylamino-[2-(3-methylphenoxy)propylamino]methylidene]amino]-N-propylacetamide;hydroiodide?
The InChIKey is IGIMXZZNZNAAMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O2.HI/c1-5-10-20-17(23)13-22-18(19-6-2)21-12-15(4)24-16-9-7-8-14(3)11-16;/h7-9,11,15H,5-6,10,12-13H2,1-4H3,(H,20,23)(H2,19,21,22);1H.
What are the key properties of 2-[[ethylamino-[2-(3-methylphenoxy)propylamino]methylidene]amino]-N-propylacetamide;hydroiodide?
2-[[ethylamino-[2-(3-methylphenoxy)propylamino]methylidene]amino]-N-propylacetamide;hydroiodide has a molecular weight of 462.38 g/mol, XLogP of 2.46, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[ethylamino-[2-(3-methylphenoxy)propylamino]methylidene]amino]-N-propylacetamide;hydroiodide is sourced from PubChem (CID 111686147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).