3-[[[amino-(2-methoxyanilino)methylidene]amino]methyl]-N-methylbenzamide

C17H20N4O2 — CID 111058777

IUPAC3-[[[amino-(2-methoxyanilino)methylidene]amino]methyl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(C/N=C(\N)Nc2ccccc2OC)c1
InChIInChI=1S/C17H20N4O2/c1-19-16(22)13-7-5-6-12(10-13)11-20-17(18)21-14-8-3-4-9-15(14)23-2/h3-10H,11H2,1-2H3,(H,19,22)(H3,18,20,21)
InChIKeyQJELQBHPLUFBSB-UHFFFAOYSA-N
MW312.37 g/mol
LogP1.98
Rot. Bonds5

About 3-[[[amino-(2-methoxyanilino)methylidene]amino]methyl]-N-methylbenzamide

3-[[[amino-(2-methoxyanilino)methylidene]amino]methyl]-N-methylbenzamide (PubChem CID 111058777) has the molecular formula C17H20N4O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is 3-[[[amino-(2-methoxyanilino)methylidene]amino]methyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[[[amino-(2-methoxyanilino)methylidene]amino]methyl]-N-methylbenzamide
PubChem CID111058777
Molecular FormulaC17H20N4O2
Molecular Weight312.37 g/mol
Exact Mass312.16
IUPAC Name3-[[[amino-(2-methoxyanilino)methylidene]amino]methyl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(C/N=C(\N)Nc2ccccc2OC)c1
InChIInChI=1S/C17H20N4O2/c1-19-16(22)13-7-5-6-12(10-13)11-20-17(18)21-14-8-3-4-9-15(14)23-2/h3-10H,11H2,1-2H3,(H,19,22)(H3,18,20,21)
InChIKeyQJELQBHPLUFBSB-UHFFFAOYSA-N
XLogP1.98
TPSA88.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 51.98
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'}

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Related Compounds

3-[[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111058808
3-[[[amino-(tert-butylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 111058799
3-[[[amino-(3,4-dimethylanilino)methylidene]amino]methyl]-N-methylbenzamide
CID 111058801
3-[[[amino-(2,5-dimethoxyanilino)methylidene]amino]methyl]-N-propylbenzamide
CID 111058658
2-[3-[[[amino-(2-methoxyanilino)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide
CID 111047762
ethyl 4-[[[amino-(2-methoxyanilino)methylidene]amino]methyl]benzoate
CID 111078207
1-(2-methoxyphenyl)-2-[[3-(2-methylpropoxy)phenyl]methyl]guanidine
CID 111082129
2-[(3-ethoxy-4-methoxyphenyl)methyl]-1-(2-methoxyphenyl)guanidine
CID 111809136
2-[3-[[[amino-(2-methoxyanilino)methylidene]amino]methyl]phenoxy]-N-ethylacetamide;hydroiodide
CID 111074576
3-[2-[[amino-(3,4-dimethoxyanilino)methylidene]amino]ethyl]-N-methylbenzamide
CID 111817596
1-(2-methoxyphenyl)-2-[[3-(2-methylpropoxy)phenyl]methyl]guanidine;hydroiodide
CID 111082128
2-[(3-ethoxy-4-methoxyphenyl)methyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111809135

Frequently Asked Questions

What is the IUPAC name of 3-[[[amino-(2-methoxyanilino)methylidene]amino]methyl]-N-methylbenzamide?
The IUPAC name of 3-[[[amino-(2-methoxyanilino)methylidene]amino]methyl]-N-methylbenzamide (CID 111058777) is 3-[[[amino-(2-methoxyanilino)methylidene]amino]methyl]-N-methylbenzamide.
What is the SMILES notation for 3-[[[amino-(2-methoxyanilino)methylidene]amino]methyl]-N-methylbenzamide?
The canonical SMILES for 3-[[[amino-(2-methoxyanilino)methylidene]amino]methyl]-N-methylbenzamide is CNC(=O)c1cccc(C/N=C(\N)Nc2ccccc2OC)c1.
What is the InChIKey of 3-[[[amino-(2-methoxyanilino)methylidene]amino]methyl]-N-methylbenzamide?
The InChIKey is QJELQBHPLUFBSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2/c1-19-16(22)13-7-5-6-12(10-13)11-20-17(18)21-14-8-3-4-9-15(14)23-2/h3-10H,11H2,1-2H3,(H,19,22)(H3,18,20,21).
What are the key properties of 3-[[[amino-(2-methoxyanilino)methylidene]amino]methyl]-N-methylbenzamide?
3-[[[amino-(2-methoxyanilino)methylidene]amino]methyl]-N-methylbenzamide has a molecular weight of 312.37 g/mol, XLogP of 1.98, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[amino-(2-methoxyanilino)methylidene]amino]methyl]-N-methylbenzamide is sourced from PubChem (CID 111058777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).