3-[[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide

C20H27IN4O — CID 111900292

IUPAC3-[[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C)c1)NCc1cccc(C(=O)NC)c1.I
InChIInChI=1S/C20H26N4O.HI/c1-4-22-20(23-13-16-8-5-7-15(2)11-16)24-14-17-9-6-10-18(12-17)19(25)21-3;/h5-12H,4,13-14H2,1-3H3,(H,21,25)(H2,22,23,24);1H
InChIKeyVJPHZIIKCDROSA-UHFFFAOYSA-N
MW466.37 g/mol
LogP3.23
Rot. Bonds6

About 3-[[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide

3-[[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide (PubChem CID 111900292) has the molecular formula C20H27IN4O and a molecular weight of 466.37 g/mol. Its IUPAC name is 3-[[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide.

Molecular Properties

Compound Name3-[[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
PubChem CID111900292
Molecular FormulaC20H27IN4O
Molecular Weight466.37 g/mol
Exact Mass466.12
IUPAC Name3-[[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C)c1)NCc1cccc(C(=O)NC)c1.I
InChIInChI=1S/C20H26N4O.HI/c1-4-22-20(23-13-16-8-5-7-15(2)11-16)24-14-17-9-6-10-18(12-17)19(25)21-3;/h5-12H,4,13-14H2,1-3H3,(H,21,25)(H2,22,23,24);1H
InChIKeyVJPHZIIKCDROSA-UHFFFAOYSA-N
XLogP3.23
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.37
LogP ≤ 53.23
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'}

Analyze 3-[[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-ethyl-3-[[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111899980
3-[[[ethylamino-[2-(3-methylphenyl)propylamino]methylidene]amino]methyl]-N-methylbenzamide
CID 111659709
3-[[[N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111377728
3-[[[N'-[(3-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111175891
3-[[[ethylamino-(thiophen-2-ylmethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111257466
3-[[[ethylamino-[(5-methyl-1,3-thiazol-2-yl)methylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111522848
3-[[[(tert-butylamino)-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 110964922
3-[[[ethylamino-[2-(N-ethyl-3-methylanilino)ethylamino]methylidene]amino]methyl]-N-methylbenzamide
CID 111330448
3-[[[ethylamino-(2-phenylethylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 111136027
3-[[[(butan-2-ylamino)-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 110943749
3-[[[ethylamino-(hexylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 111161949
3-[[[ethylamino-[[4-(piperidin-1-ylmethyl)phenyl]methylamino]methylidene]amino]methyl]-N-methylbenzamide
CID 111411825

Frequently Asked Questions

What is the IUPAC name of 3-[[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide?
The IUPAC name of 3-[[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide (CID 111900292) is 3-[[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide.
What is the SMILES notation for 3-[[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide?
The canonical SMILES for 3-[[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide is CCN/C(=N\Cc1cccc(C)c1)NCc1cccc(C(=O)NC)c1.I.
What is the InChIKey of 3-[[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide?
The InChIKey is VJPHZIIKCDROSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O.HI/c1-4-22-20(23-13-16-8-5-7-15(2)11-16)24-14-17-9-6-10-18(12-17)19(25)21-3;/h5-12H,4,13-14H2,1-3H3,(H,21,25)(H2,22,23,24);1H.
What are the key properties of 3-[[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide?
3-[[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide has a molecular weight of 466.37 g/mol, XLogP of 3.23, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide is sourced from PubChem (CID 111900292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).