2-[4-[[[2-azaspiro[4.5]decan-2-yl(ethylamino)methylidene]amino]methyl]-2-methoxyphenoxy]-N-ethylacetamide;hydroiodide

C24H39IN4O3 — CID 111745323

IUPAC2-[4-[[[2-azaspiro[4.5]decan-2-yl(ethylamino)methylidene]amino]methyl]-2-methoxyphenoxy]-N-ethylacetamide;hydroiodide
SMILESCCNC(=O)COc1ccc(C/N=C(\NCC)N2CCC3(CCCCC3)C2)cc1OC.I
InChIInChI=1S/C24H38N4O3.HI/c1-4-25-22(29)17-31-20-10-9-19(15-21(20)30-3)16-27-23(26-5-2)28-14-13-24(18-28)11-7-6-8-12-24;/h9-10,15H,4-8,11-14,16-18H2,1-3H3,(H,25,29)(H,26,27);1H
InChIKeyQOPXSDWXHRBQIW-UHFFFAOYSA-N
MW558.51 g/mol
LogP3.95
Rot. Bonds8

About 2-[4-[[[2-azaspiro[4.5]decan-2-yl(ethylamino)methylidene]amino]methyl]-2-methoxyphenoxy]-N-ethylacetamide;hydroiodide

2-[4-[[[2-azaspiro[4.5]decan-2-yl(ethylamino)methylidene]amino]methyl]-2-methoxyphenoxy]-N-ethylacetamide;hydroiodide (PubChem CID 111745323) has the molecular formula C24H39IN4O3 and a molecular weight of 558.51 g/mol. Its IUPAC name is 2-[4-[[[2-azaspiro[4.5]decan-2-yl(ethylamino)methylidene]amino]methyl]-2-methoxyphenoxy]-N-ethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[4-[[[2-azaspiro[4.5]decan-2-yl(ethylamino)methylidene]amino]methyl]-2-methoxyphenoxy]-N-ethylacetamide;hydroiodide
PubChem CID111745323
Molecular FormulaC24H39IN4O3
Molecular Weight558.51 g/mol
Exact Mass558.21
IUPAC Name2-[4-[[[2-azaspiro[4.5]decan-2-yl(ethylamino)methylidene]amino]methyl]-2-methoxyphenoxy]-N-ethylacetamide;hydroiodide
SMILESCCNC(=O)COc1ccc(C/N=C(\NCC)N2CCC3(CCCCC3)C2)cc1OC.I
InChIInChI=1S/C24H38N4O3.HI/c1-4-25-22(29)17-31-20-10-9-19(15-21(20)30-3)16-27-23(26-5-2)28-14-13-24(18-28)11-7-6-8-12-24;/h9-10,15H,4-8,11-14,16-18H2,1-3H3,(H,25,29)(H,26,27);1H
InChIKeyQOPXSDWXHRBQIW-UHFFFAOYSA-N
XLogP3.95
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.51
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[4-[[[anilino(piperidin-1-yl)methylidene]amino]methyl]-2-methoxyphenoxy]-N-ethylacetamide
CID 111048138
4-acetyl-N'-[(4-ethoxy-3-methoxyphenyl)methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 110962278
2-[3-[[[2-azaspiro[4.4]nonan-2-yl(ethylamino)methylidene]amino]methyl]phenoxy]acetamide
CID 111995709
2-[3-[[[2-azaspiro[4.5]decan-2-yl(ethylamino)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide
CID 111744542
4-[[[2-azaspiro[4.4]nonan-2-yl(ethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111732974
N-ethyl-N'-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-azaspiro[4.5]decane-2-carboximidamide
CID 111744333
4-acetyl-N-ethyl-N'-[(3-methoxy-4-propoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 110962280
ethyl 4-[N-ethyl-N'-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111164502
N'-[[2-(dimethylamino)-4-pyridinyl]methyl]-N-ethyl-2-azaspiro[4.5]decane-2-carboximidamide
CID 111745428
N-ethyl-N'-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]pyrrolidine-1-carboximidamide
CID 110956244
N-ethyl-2-[4-[[[ethylamino(propylamino)methylidene]amino]methyl]-2-methoxyphenoxy]acetamide;hydroiodide
CID 111227558
2-[4-[2-[[2-azaspiro[4.5]decan-2-yl(ethylamino)methylidene]amino]ethyl]phenoxy]acetamide
CID 111744343

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[2-azaspiro[4.5]decan-2-yl(ethylamino)methylidene]amino]methyl]-2-methoxyphenoxy]-N-ethylacetamide;hydroiodide?
The IUPAC name of 2-[4-[[[2-azaspiro[4.5]decan-2-yl(ethylamino)methylidene]amino]methyl]-2-methoxyphenoxy]-N-ethylacetamide;hydroiodide (CID 111745323) is 2-[4-[[[2-azaspiro[4.5]decan-2-yl(ethylamino)methylidene]amino]methyl]-2-methoxyphenoxy]-N-ethylacetamide;hydroiodide.
What is the SMILES notation for 2-[4-[[[2-azaspiro[4.5]decan-2-yl(ethylamino)methylidene]amino]methyl]-2-methoxyphenoxy]-N-ethylacetamide;hydroiodide?
The canonical SMILES for 2-[4-[[[2-azaspiro[4.5]decan-2-yl(ethylamino)methylidene]amino]methyl]-2-methoxyphenoxy]-N-ethylacetamide;hydroiodide is CCNC(=O)COc1ccc(C/N=C(\NCC)N2CCC3(CCCCC3)C2)cc1OC.I.
What is the InChIKey of 2-[4-[[[2-azaspiro[4.5]decan-2-yl(ethylamino)methylidene]amino]methyl]-2-methoxyphenoxy]-N-ethylacetamide;hydroiodide?
The InChIKey is QOPXSDWXHRBQIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N4O3.HI/c1-4-25-22(29)17-31-20-10-9-19(15-21(20)30-3)16-27-23(26-5-2)28-14-13-24(18-28)11-7-6-8-12-24;/h9-10,15H,4-8,11-14,16-18H2,1-3H3,(H,25,29)(H,26,27);1H.
What are the key properties of 2-[4-[[[2-azaspiro[4.5]decan-2-yl(ethylamino)methylidene]amino]methyl]-2-methoxyphenoxy]-N-ethylacetamide;hydroiodide?
2-[4-[[[2-azaspiro[4.5]decan-2-yl(ethylamino)methylidene]amino]methyl]-2-methoxyphenoxy]-N-ethylacetamide;hydroiodide has a molecular weight of 558.51 g/mol, XLogP of 3.95, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[2-azaspiro[4.5]decan-2-yl(ethylamino)methylidene]amino]methyl]-2-methoxyphenoxy]-N-ethylacetamide;hydroiodide is sourced from PubChem (CID 111745323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).