3-[[[amino-(3-methoxyanilino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide

C20H28IN5O2 — CID 111087258

IUPAC3-[[[amino-(3-methoxyanilino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide
SMILESCOc1cccc(N/C(N)=N/Cc2cccc(C(=O)NCCN(C)C)c2)c1.I
InChIInChI=1S/C20H27N5O2.HI/c1-25(2)11-10-22-19(26)16-7-4-6-15(12-16)14-23-20(21)24-17-8-5-9-18(13-17)27-3;/h4-9,12-13H,10-11,14H2,1-3H3,(H,22,26)(H3,21,23,24);1H
InChIKeyATLWJAQEURFEHK-UHFFFAOYSA-N
MW497.38 g/mol
LogP2.53
Rot. Bonds8

About 3-[[[amino-(3-methoxyanilino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide

3-[[[amino-(3-methoxyanilino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide (PubChem CID 111087258) has the molecular formula C20H28IN5O2 and a molecular weight of 497.38 g/mol. Its IUPAC name is 3-[[[amino-(3-methoxyanilino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide.

Molecular Properties

Compound Name3-[[[amino-(3-methoxyanilino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide
PubChem CID111087258
Molecular FormulaC20H28IN5O2
Molecular Weight497.38 g/mol
Exact Mass497.13
IUPAC Name3-[[[amino-(3-methoxyanilino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide
SMILESCOc1cccc(N/C(N)=N/Cc2cccc(C(=O)NCCN(C)C)c2)c1.I
InChIInChI=1S/C20H27N5O2.HI/c1-25(2)11-10-22-19(26)16-7-4-6-15(12-16)14-23-20(21)24-17-8-5-9-18(13-17)27-3;/h4-9,12-13H,10-11,14H2,1-3H3,(H,22,26)(H3,21,23,24);1H
InChIKeyATLWJAQEURFEHK-UHFFFAOYSA-N
XLogP2.53
TPSA91.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.38
LogP ≤ 52.53
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

3-[[[amino-(3-methoxyanilino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide
CID 111087259
3-[[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide
CID 111087316
benzyl 3-[[[amino-(3-methoxyanilino)methylidene]amino]methyl]benzoate;hydroiodide
CID 111099727
1-N-[2-(dimethylamino)ethyl]-4-N-(3-methoxyphenyl)benzene-1,4-dicarboxamide
CID 109045806
N-[3-[[amino-(3-methoxyanilino)methylidene]amino]propyl]-3-bromobenzamide;hydroiodide
CID 111094126
2-[[3-(methoxymethyl)phenyl]methyl]-1-(3-methoxyphenyl)guanidine
CID 111053993
4-[[[amino-(3-methoxyanilino)methylidene]amino]methyl]-N-methylbenzamide
CID 111048346
2-[[3-(diethylaminomethyl)phenyl]methyl]-1-(3-methoxyphenyl)guanidine
CID 111051036
3-[[[amino-(2,5-dimethoxyanilino)methylidene]amino]methyl]-N-propylbenzamide
CID 111058658
3-[[[amino-(6-methylheptan-2-ylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide
CID 111087290
N-[2-[[amino-(3-methoxyanilino)methylidene]amino]ethyl]-4-chlorobenzamide;hydroiodide
CID 111042937
N-[2-[[amino-(3-propan-2-ylanilino)methylidene]amino]ethyl]-3-methoxybenzamide;hydroiodide
CID 111043065

Frequently Asked Questions

What is the IUPAC name of 3-[[[amino-(3-methoxyanilino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide?
The IUPAC name of 3-[[[amino-(3-methoxyanilino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide (CID 111087258) is 3-[[[amino-(3-methoxyanilino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide.
What is the SMILES notation for 3-[[[amino-(3-methoxyanilino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide?
The canonical SMILES for 3-[[[amino-(3-methoxyanilino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide is COc1cccc(N/C(N)=N/Cc2cccc(C(=O)NCCN(C)C)c2)c1.I.
What is the InChIKey of 3-[[[amino-(3-methoxyanilino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide?
The InChIKey is ATLWJAQEURFEHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O2.HI/c1-25(2)11-10-22-19(26)16-7-4-6-15(12-16)14-23-20(21)24-17-8-5-9-18(13-17)27-3;/h4-9,12-13H,10-11,14H2,1-3H3,(H,22,26)(H3,21,23,24);1H.
What are the key properties of 3-[[[amino-(3-methoxyanilino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide?
3-[[[amino-(3-methoxyanilino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide has a molecular weight of 497.38 g/mol, XLogP of 2.53, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[amino-(3-methoxyanilino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide is sourced from PubChem (CID 111087258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).