2-[4-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]-2-methoxyphenoxy]-N-ethylacetamide

C17H26N4O3 — CID 111048148

IUPAC2-[4-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]-2-methoxyphenoxy]-N-ethylacetamide
SMILESC=C(C)CN/C(N)=N/Cc1ccc(OCC(=O)NCC)c(OC)c1
InChIInChI=1S/C17H26N4O3/c1-5-19-16(22)11-24-14-7-6-13(8-15(14)23-4)10-21-17(18)20-9-12(2)3/h6-8H,2,5,9-11H2,1,3-4H3,(H,19,22)(H3,18,20,21)
InChIKeyWEIPKQSTLJDVGH-UHFFFAOYSA-N
MW334.42 g/mol
LogP1.19
Rot. Bonds9

About 2-[4-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]-2-methoxyphenoxy]-N-ethylacetamide

2-[4-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]-2-methoxyphenoxy]-N-ethylacetamide (PubChem CID 111048148) has the molecular formula C17H26N4O3 and a molecular weight of 334.42 g/mol. Its IUPAC name is 2-[4-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]-2-methoxyphenoxy]-N-ethylacetamide.

Molecular Properties

Compound Name2-[4-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]-2-methoxyphenoxy]-N-ethylacetamide
PubChem CID111048148
Molecular FormulaC17H26N4O3
Molecular Weight334.42 g/mol
Exact Mass334.20
IUPAC Name2-[4-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]-2-methoxyphenoxy]-N-ethylacetamide
SMILESC=C(C)CN/C(N)=N/Cc1ccc(OCC(=O)NCC)c(OC)c1
InChIInChI=1S/C17H26N4O3/c1-5-19-16(22)11-24-14-7-6-13(8-15(14)23-4)10-21-17(18)20-9-12(2)3/h6-8H,2,5,9-11H2,1,3-4H3,(H,19,22)(H3,18,20,21)
InChIKeyWEIPKQSTLJDVGH-UHFFFAOYSA-N
XLogP1.19
TPSA97.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 51.19
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]-N-ethylacetamide
CID 111032102
2-[4-[[[amino(butylamino)methylidene]amino]methyl]-2-methoxyphenoxy]-N-ethylacetamide;hydroiodide
CID 111048109
2-[(3-methoxy-4-propoxyphenyl)methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111049697
2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111066682
2-[4-[[[amino-(2,6-diethylanilino)methylidene]amino]methyl]-2-methoxyphenoxy]-N-ethylacetamide;hydroiodide
CID 111048129
N-ethyl-2-[4-[[[ethylamino(propylamino)methylidene]amino]methyl]-2-methoxyphenoxy]acetamide;hydroiodide
CID 111227558
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111051789
N-ethyl-2-[2-methoxy-4-[[(N'-methylcarbamimidoyl)amino]methyl]phenoxy]acetamide;hydroiodide
CID 110915872
2-[(3,4-dimethoxyphenyl)methyl]-1-(2-ethoxyethyl)guanidine;hydroiodide
CID 111045553
2-[(3,4-dimethoxyphenyl)methyl]-1-[3-(3-ethoxy-4-methoxyphenyl)propyl]guanidine
CID 111812363
N-ethyl-2-[4-[[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]-2-methoxyphenoxy]acetamide
CID 111900067
N-ethyl-2-[4-[[[ethylamino-[(5-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]-2-methoxyphenoxy]acetamide
CID 111897871

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]-2-methoxyphenoxy]-N-ethylacetamide?
The IUPAC name of 2-[4-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]-2-methoxyphenoxy]-N-ethylacetamide (CID 111048148) is 2-[4-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]-2-methoxyphenoxy]-N-ethylacetamide.
What is the SMILES notation for 2-[4-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]-2-methoxyphenoxy]-N-ethylacetamide?
The canonical SMILES for 2-[4-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]-2-methoxyphenoxy]-N-ethylacetamide is C=C(C)CN/C(N)=N/Cc1ccc(OCC(=O)NCC)c(OC)c1.
What is the InChIKey of 2-[4-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]-2-methoxyphenoxy]-N-ethylacetamide?
The InChIKey is WEIPKQSTLJDVGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O3/c1-5-19-16(22)11-24-14-7-6-13(8-15(14)23-4)10-21-17(18)20-9-12(2)3/h6-8H,2,5,9-11H2,1,3-4H3,(H,19,22)(H3,18,20,21).
What are the key properties of 2-[4-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]-2-methoxyphenoxy]-N-ethylacetamide?
2-[4-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]-2-methoxyphenoxy]-N-ethylacetamide has a molecular weight of 334.42 g/mol, XLogP of 1.19, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]-2-methoxyphenoxy]-N-ethylacetamide is sourced from PubChem (CID 111048148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).