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

C17H20N4O2 — CID 111048346

IUPAC4-[[[amino-(3-methoxyanilino)methylidene]amino]methyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(C/N=C(\N)Nc2cccc(OC)c2)cc1
InChIInChI=1S/C17H20N4O2/c1-19-16(22)13-8-6-12(7-9-13)11-20-17(18)21-14-4-3-5-15(10-14)23-2/h3-10H,11H2,1-2H3,(H,19,22)(H3,18,20,21)
InChIKeyJAKOOMNAUPTVDP-UHFFFAOYSA-N
MW312.37 g/mol
LogP1.98
Rot. Bonds5

About 4-[[[amino-(3-methoxyanilino)methylidene]amino]methyl]-N-methylbenzamide

4-[[[amino-(3-methoxyanilino)methylidene]amino]methyl]-N-methylbenzamide (PubChem CID 111048346) has the molecular formula C17H20N4O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is 4-[[[amino-(3-methoxyanilino)methylidene]amino]methyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[[[amino-(3-methoxyanilino)methylidene]amino]methyl]-N-methylbenzamide
PubChem CID111048346
Molecular FormulaC17H20N4O2
Molecular Weight312.37 g/mol
Exact Mass312.16
IUPAC Name4-[[[amino-(3-methoxyanilino)methylidene]amino]methyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(C/N=C(\N)Nc2cccc(OC)c2)cc1
InChIInChI=1S/C17H20N4O2/c1-19-16(22)13-8-6-12(7-9-13)11-20-17(18)21-14-4-3-5-15(10-14)23-2/h3-10H,11H2,1-2H3,(H,19,22)(H3,18,20,21)
InChIKeyJAKOOMNAUPTVDP-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

2-[(4-fluorophenyl)methyl]-1-(3-methoxyphenyl)guanidine
CID 111025676
4-[[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]methyl]-N-methylbenzamide
CID 111048438
2-[(4-cyanophenyl)methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111052279
1-(3-methoxyphenyl)-2-[(4-phenoxyphenyl)methyl]guanidine;hydroiodide
CID 111063263
2-[[4-(2-methoxyphenoxy)phenyl]methyl]-1-(3-methoxyphenyl)guanidine
CID 111808572
2-[[4-(2-methoxyphenoxy)phenyl]methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111808571
2-[[3-(methoxymethyl)phenyl]methyl]-1-(3-methoxyphenyl)guanidine
CID 111053993
2-[(4-methoxyphenyl)methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide
CID 111597475
4-(aminomethyl)-N-(3-methoxyphenyl)benzamide
CID 16796099
4-[(3-methoxyphenyl)carbamoylamino]-N-methylbenzamide
CID 17180805
2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-(3-methoxyphenyl)guanidine
CID 111087103
benzyl 3-[[[amino-(3-methoxyanilino)methylidene]amino]methyl]benzoate;hydroiodide
CID 111099727

Frequently Asked Questions

What is the IUPAC name of 4-[[[amino-(3-methoxyanilino)methylidene]amino]methyl]-N-methylbenzamide?
The IUPAC name of 4-[[[amino-(3-methoxyanilino)methylidene]amino]methyl]-N-methylbenzamide (CID 111048346) is 4-[[[amino-(3-methoxyanilino)methylidene]amino]methyl]-N-methylbenzamide.
What is the SMILES notation for 4-[[[amino-(3-methoxyanilino)methylidene]amino]methyl]-N-methylbenzamide?
The canonical SMILES for 4-[[[amino-(3-methoxyanilino)methylidene]amino]methyl]-N-methylbenzamide is CNC(=O)c1ccc(C/N=C(\N)Nc2cccc(OC)c2)cc1.
What is the InChIKey of 4-[[[amino-(3-methoxyanilino)methylidene]amino]methyl]-N-methylbenzamide?
The InChIKey is JAKOOMNAUPTVDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2/c1-19-16(22)13-8-6-12(7-9-13)11-20-17(18)21-14-4-3-5-15(10-14)23-2/h3-10H,11H2,1-2H3,(H,19,22)(H3,18,20,21).
What are the key properties of 4-[[[amino-(3-methoxyanilino)methylidene]amino]methyl]-N-methylbenzamide?
4-[[[amino-(3-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 4-[[[amino-(3-methoxyanilino)methylidene]amino]methyl]-N-methylbenzamide is sourced from PubChem (CID 111048346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).