methyl 3-[[amino-(3,4-dimethoxyanilino)methylidene]amino]-2-methylpropanoate;hydroiodide

C14H22IN3O4 — CID 111097462

IUPACmethyl 3-[[amino-(3,4-dimethoxyanilino)methylidene]amino]-2-methylpropanoate;hydroiodide
SMILESCOC(=O)C(C)C/N=C(\N)Nc1ccc(OC)c(OC)c1.I
InChIInChI=1S/C14H21N3O4.HI/c1-9(13(18)21-4)8-16-14(15)17-10-5-6-11(19-2)12(7-10)20-3;/h5-7,9H,8H2,1-4H3,(H3,15,16,17);1H
InChIKeyMXHGYCFLFXTPBJ-UHFFFAOYSA-N
MW423.25 g/mol
LogP1.86
Rot. Bonds6

About methyl 3-[[amino-(3,4-dimethoxyanilino)methylidene]amino]-2-methylpropanoate;hydroiodide

methyl 3-[[amino-(3,4-dimethoxyanilino)methylidene]amino]-2-methylpropanoate;hydroiodide (PubChem CID 111097462) has the molecular formula C14H22IN3O4 and a molecular weight of 423.25 g/mol. Its IUPAC name is methyl 3-[[amino-(3,4-dimethoxyanilino)methylidene]amino]-2-methylpropanoate;hydroiodide.

Molecular Properties

Compound Namemethyl 3-[[amino-(3,4-dimethoxyanilino)methylidene]amino]-2-methylpropanoate;hydroiodide
PubChem CID111097462
Molecular FormulaC14H22IN3O4
Molecular Weight423.25 g/mol
Exact Mass423.07
IUPAC Namemethyl 3-[[amino-(3,4-dimethoxyanilino)methylidene]amino]-2-methylpropanoate;hydroiodide
SMILESCOC(=O)C(C)C/N=C(\N)Nc1ccc(OC)c(OC)c1.I
InChIInChI=1S/C14H21N3O4.HI/c1-9(13(18)21-4)8-16-14(15)17-10-5-6-11(19-2)12(7-10)20-3;/h5-7,9H,8H2,1-4H3,(H3,15,16,17);1H
InChIKeyMXHGYCFLFXTPBJ-UHFFFAOYSA-N
XLogP1.86
TPSA95.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.25
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(2,2-difluoroethyl)-1-(3,4-dimethoxyphenyl)guanidine
CID 111757672
1-(3,4-dimethoxyphenyl)-2-(2-phenoxypropyl)guanidine
CID 111801526
1-(3,4-dimethoxyphenyl)-2-(2-methoxy-2-phenylethyl)guanidine;hydroiodide
CID 111043601
1-(3,4-dimethoxyphenyl)-2-[2-(4-fluorophenoxy)propyl]guanidine;hydroiodide
CID 111820299
1-(3,4-dimethoxyphenyl)-2-(2-methyl-3-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111074678
1-(4-bromo-3-methoxyphenyl)-2-(2-methylpropyl)guanidine
CID 82859981
1-(3,4-dimethoxyphenyl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111800791
N-[4-[2-[[amino-(3,4-dimethoxyanilino)methylidene]amino]ethyl]phenyl]acetamide
CID 111086241
1-(3,4-dimethoxyphenyl)-2-[2-(2-methylphenoxy)propyl]guanidine
CID 111820760
2-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
CID 111073266
propan-2-yl 4-[[amino-(3,4-dimethoxyanilino)methylidene]amino]butanoate
CID 110062014
1-(3,4-dimethoxyphenyl)-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]guanidine;hydroiodide
CID 111070455

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[amino-(3,4-dimethoxyanilino)methylidene]amino]-2-methylpropanoate;hydroiodide?
The IUPAC name of methyl 3-[[amino-(3,4-dimethoxyanilino)methylidene]amino]-2-methylpropanoate;hydroiodide (CID 111097462) is methyl 3-[[amino-(3,4-dimethoxyanilino)methylidene]amino]-2-methylpropanoate;hydroiodide.
What is the SMILES notation for methyl 3-[[amino-(3,4-dimethoxyanilino)methylidene]amino]-2-methylpropanoate;hydroiodide?
The canonical SMILES for methyl 3-[[amino-(3,4-dimethoxyanilino)methylidene]amino]-2-methylpropanoate;hydroiodide is COC(=O)C(C)C/N=C(\N)Nc1ccc(OC)c(OC)c1.I.
What is the InChIKey of methyl 3-[[amino-(3,4-dimethoxyanilino)methylidene]amino]-2-methylpropanoate;hydroiodide?
The InChIKey is MXHGYCFLFXTPBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4.HI/c1-9(13(18)21-4)8-16-14(15)17-10-5-6-11(19-2)12(7-10)20-3;/h5-7,9H,8H2,1-4H3,(H3,15,16,17);1H.
What are the key properties of methyl 3-[[amino-(3,4-dimethoxyanilino)methylidene]amino]-2-methylpropanoate;hydroiodide?
methyl 3-[[amino-(3,4-dimethoxyanilino)methylidene]amino]-2-methylpropanoate;hydroiodide has a molecular weight of 423.25 g/mol, XLogP of 1.86, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[amino-(3,4-dimethoxyanilino)methylidene]amino]-2-methylpropanoate;hydroiodide is sourced from PubChem (CID 111097462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).