2-[4-[[[amino-(2,6-diethylanilino)methylidene]amino]methyl]-2-methoxyphenoxy]-N-ethylacetamide;hydroiodide

C23H33IN4O3 — CID 111048129

IUPAC2-[4-[[[amino-(2,6-diethylanilino)methylidene]amino]methyl]-2-methoxyphenoxy]-N-ethylacetamide;hydroiodide
SMILESCCNC(=O)COc1ccc(C/N=C(\N)Nc2c(CC)cccc2CC)cc1OC.I
InChIInChI=1S/C23H32N4O3.HI/c1-5-17-9-8-10-18(6-2)22(17)27-23(24)26-14-16-11-12-19(20(13-16)29-4)30-15-21(28)25-7-3;/h8-13H,5-7,14-15H2,1-4H3,(H,25,28)(H3,24,26,27);1H
InChIKeyZTJVODPTSIWVSD-UHFFFAOYSA-N
MW540.45 g/mol
LogP3.88
Rot. Bonds10

About 2-[4-[[[amino-(2,6-diethylanilino)methylidene]amino]methyl]-2-methoxyphenoxy]-N-ethylacetamide;hydroiodide

2-[4-[[[amino-(2,6-diethylanilino)methylidene]amino]methyl]-2-methoxyphenoxy]-N-ethylacetamide;hydroiodide (PubChem CID 111048129) has the molecular formula C23H33IN4O3 and a molecular weight of 540.45 g/mol. Its IUPAC name is 2-[4-[[[amino-(2,6-diethylanilino)methylidene]amino]methyl]-2-methoxyphenoxy]-N-ethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[4-[[[amino-(2,6-diethylanilino)methylidene]amino]methyl]-2-methoxyphenoxy]-N-ethylacetamide;hydroiodide
PubChem CID111048129
Molecular FormulaC23H33IN4O3
Molecular Weight540.45 g/mol
Exact Mass540.16
IUPAC Name2-[4-[[[amino-(2,6-diethylanilino)methylidene]amino]methyl]-2-methoxyphenoxy]-N-ethylacetamide;hydroiodide
SMILESCCNC(=O)COc1ccc(C/N=C(\N)Nc2c(CC)cccc2CC)cc1OC.I
InChIInChI=1S/C23H32N4O3.HI/c1-5-17-9-8-10-18(6-2)22(17)27-23(24)26-14-16-11-12-19(20(13-16)29-4)30-15-21(28)25-7-3;/h8-13H,5-7,14-15H2,1-4H3,(H,25,28)(H3,24,26,27);1H
InChIKeyZTJVODPTSIWVSD-UHFFFAOYSA-N
XLogP3.88
TPSA97.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.45
LogP ≤ 53.88
H-Bond Donors ≤ 53
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-[[[amino(butylamino)methylidene]amino]methyl]-2-methoxyphenoxy]-N-ethylacetamide;hydroiodide
CID 111048109
2-[4-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]-2-methoxyphenoxy]-N-ethylacetamide
CID 111048148
N-ethyl-2-[4-[[[ethylamino(propylamino)methylidene]amino]methyl]-2-methoxyphenoxy]acetamide;hydroiodide
CID 111227558
2-[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]-N-ethylacetamide
CID 111032102
N-ethyl-2-[2-methoxy-4-[[(N'-methylcarbamimidoyl)amino]methyl]phenoxy]acetamide;hydroiodide
CID 110915872
2-[3-[[[amino-(2-methoxyanilino)methylidene]amino]methyl]phenoxy]-N-ethylacetamide;hydroiodide
CID 111074576
N-ethyl-2-[4-[[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]-2-methoxyphenoxy]acetamide
CID 111900067
N-ethyl-2-[4-[[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]-2-methoxyphenoxy]acetamide;hydroiodide
CID 111351075
2-[4-[[[[(3-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]methyl]-2-methoxyphenoxy]-N-ethylacetamide
CID 111305727
2-[4-[[[anilino(piperidin-1-yl)methylidene]amino]methyl]-2-methoxyphenoxy]-N-ethylacetamide
CID 111048138
N'-(2,6-diethylphenyl)-N-[(3,4-dimethoxyphenyl)methyl]propanediamide
CID 108949921
1-(3-ethylphenyl)-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]guanidine;hydroiodide
CID 111066654

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[amino-(2,6-diethylanilino)methylidene]amino]methyl]-2-methoxyphenoxy]-N-ethylacetamide;hydroiodide?
The IUPAC name of 2-[4-[[[amino-(2,6-diethylanilino)methylidene]amino]methyl]-2-methoxyphenoxy]-N-ethylacetamide;hydroiodide (CID 111048129) is 2-[4-[[[amino-(2,6-diethylanilino)methylidene]amino]methyl]-2-methoxyphenoxy]-N-ethylacetamide;hydroiodide.
What is the SMILES notation for 2-[4-[[[amino-(2,6-diethylanilino)methylidene]amino]methyl]-2-methoxyphenoxy]-N-ethylacetamide;hydroiodide?
The canonical SMILES for 2-[4-[[[amino-(2,6-diethylanilino)methylidene]amino]methyl]-2-methoxyphenoxy]-N-ethylacetamide;hydroiodide is CCNC(=O)COc1ccc(C/N=C(\N)Nc2c(CC)cccc2CC)cc1OC.I.
What is the InChIKey of 2-[4-[[[amino-(2,6-diethylanilino)methylidene]amino]methyl]-2-methoxyphenoxy]-N-ethylacetamide;hydroiodide?
The InChIKey is ZTJVODPTSIWVSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O3.HI/c1-5-17-9-8-10-18(6-2)22(17)27-23(24)26-14-16-11-12-19(20(13-16)29-4)30-15-21(28)25-7-3;/h8-13H,5-7,14-15H2,1-4H3,(H,25,28)(H3,24,26,27);1H.
What are the key properties of 2-[4-[[[amino-(2,6-diethylanilino)methylidene]amino]methyl]-2-methoxyphenoxy]-N-ethylacetamide;hydroiodide?
2-[4-[[[amino-(2,6-diethylanilino)methylidene]amino]methyl]-2-methoxyphenoxy]-N-ethylacetamide;hydroiodide has a molecular weight of 540.45 g/mol, XLogP of 3.88, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[amino-(2,6-diethylanilino)methylidene]amino]methyl]-2-methoxyphenoxy]-N-ethylacetamide;hydroiodide is sourced from PubChem (CID 111048129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).