3-[[[amino-(2-phenylethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide

C19H25IN4O — CID 111071113

IUPAC3-[[[amino-(2-phenylethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide
SMILESCCNC(=O)c1cccc(C/N=C(\N)NCCc2ccccc2)c1.I
InChIInChI=1S/C19H24N4O.HI/c1-2-21-18(24)17-10-6-9-16(13-17)14-23-19(20)22-12-11-15-7-4-3-5-8-15;/h3-10,13H,2,11-12,14H2,1H3,(H,21,24)(H3,20,22,23);1H
InChIKeyYRIFDVIXOQFEDK-UHFFFAOYSA-N
MW452.34 g/mol
LogP2.70
Rot. Bonds7

About 3-[[[amino-(2-phenylethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide

3-[[[amino-(2-phenylethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide (PubChem CID 111071113) has the molecular formula C19H25IN4O and a molecular weight of 452.34 g/mol. Its IUPAC name is 3-[[[amino-(2-phenylethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide.

Molecular Properties

Compound Name3-[[[amino-(2-phenylethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide
PubChem CID111071113
Molecular FormulaC19H25IN4O
Molecular Weight452.34 g/mol
Exact Mass452.11
IUPAC Name3-[[[amino-(2-phenylethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide
SMILESCCNC(=O)c1cccc(C/N=C(\N)NCCc2ccccc2)c1.I
InChIInChI=1S/C19H24N4O.HI/c1-2-21-18(24)17-10-6-9-16(13-17)14-23-19(20)22-12-11-15-7-4-3-5-8-15;/h3-10,13H,2,11-12,14H2,1H3,(H,21,24)(H3,20,22,23);1H
InChIKeyYRIFDVIXOQFEDK-UHFFFAOYSA-N
XLogP2.70
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.34
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-(2-phenylethylamino)methylidene]amino]methyl]-N-tert-butylbenzamide;hydroiodide
CID 111100466
3-[[[amino-(2-phenylethylamino)methylidene]amino]methyl]benzamide
CID 44560999
3-[[[ethylamino-(2-phenylethylamino)methylidene]amino]methyl]-N-propylbenzamide;hydroiodide
CID 111135062
3-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]-N-ethylbenzamide
CID 111071184
3-[[[ethylamino-(2-phenylethylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 111136027
3-[[[amino(butylamino)methylidene]amino]methyl]-N-propylbenzamide
CID 111058612
3-[[[amino-[(3,4-dimethoxyphenyl)methylamino]methylidene]amino]methyl]-N-ethylbenzamide
CID 111071172
3-[[[[2-(3,5-dimethylphenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111649135
3-[[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111058808
N-ethyl-3-[[[ethylamino-[2-(4-methylsulfonylphenyl)ethylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111613932
3-[[[amino-(6-methylheptan-2-ylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111071131
3-[(diaminomethylideneamino)methyl]-N-propylbenzamide;hydroiodide
CID 110916099

Frequently Asked Questions

What is the IUPAC name of 3-[[[amino-(2-phenylethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide?
The IUPAC name of 3-[[[amino-(2-phenylethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide (CID 111071113) is 3-[[[amino-(2-phenylethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide.
What is the SMILES notation for 3-[[[amino-(2-phenylethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide?
The canonical SMILES for 3-[[[amino-(2-phenylethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide is CCNC(=O)c1cccc(C/N=C(\N)NCCc2ccccc2)c1.I.
What is the InChIKey of 3-[[[amino-(2-phenylethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide?
The InChIKey is YRIFDVIXOQFEDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O.HI/c1-2-21-18(24)17-10-6-9-16(13-17)14-23-19(20)22-12-11-15-7-4-3-5-8-15;/h3-10,13H,2,11-12,14H2,1H3,(H,21,24)(H3,20,22,23);1H.
What are the key properties of 3-[[[amino-(2-phenylethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide?
3-[[[amino-(2-phenylethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide has a molecular weight of 452.34 g/mol, XLogP of 2.70, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[amino-(2-phenylethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide is sourced from PubChem (CID 111071113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).