3-[[[N,N'-dimethyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide

C21H29IN4O — CID 111288880

IUPAC3-[[[N,N'-dimethyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide
SMILESCCNC(=O)c1cccc(CN/C(=N/C)N(C)Cc2ccc(C)cc2)c1.I
InChIInChI=1S/C21H28N4O.HI/c1-5-23-20(26)19-8-6-7-18(13-19)14-24-21(22-3)25(4)15-17-11-9-16(2)10-12-17;/h6-13H,5,14-15H2,1-4H3,(H,22,24)(H,23,26);1H
InChIKeyDXJBPQWVSALMAZ-UHFFFAOYSA-N
MW480.39 g/mol
LogP3.57
Rot. Bonds6

About 3-[[[N,N'-dimethyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide

3-[[[N,N'-dimethyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide (PubChem CID 111288880) has the molecular formula C21H29IN4O and a molecular weight of 480.39 g/mol. Its IUPAC name is 3-[[[N,N'-dimethyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide.

Molecular Properties

Compound Name3-[[[N,N'-dimethyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide
PubChem CID111288880
Molecular FormulaC21H29IN4O
Molecular Weight480.39 g/mol
Exact Mass480.14
IUPAC Name3-[[[N,N'-dimethyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide
SMILESCCNC(=O)c1cccc(CN/C(=N/C)N(C)Cc2ccc(C)cc2)c1.I
InChIInChI=1S/C21H28N4O.HI/c1-5-23-20(26)19-8-6-7-18(13-19)14-24-21(22-3)25(4)15-17-11-9-16(2)10-12-17;/h6-13H,5,14-15H2,1-4H3,(H,22,24)(H,23,26);1H
InChIKeyDXJBPQWVSALMAZ-UHFFFAOYSA-N
XLogP3.57
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.39
LogP ≤ 53.57
H-Bond Donors ≤ 52
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,N'-dimethyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]methyl]-N-ethylbenzamide;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

3-[[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]methyl]-N-ethylbenzamide
CID 110950852
3-[[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]methyl]-N-ethylbenzamide
CID 111298841
4-[[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]methyl]-N-ethylbenzamide;hydroiodide
CID 110950335
3-[[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111159528
4-[[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]methyl]-N-ethylbenzamide
CID 110950336
3-[[[N-[(4-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-N-propylbenzamide
CID 111307884
3-[[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide
CID 110950795
3-[[[N,N'-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111300042
3-[[[N-[(4-ethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-N-methylbenzamide
CID 111275359
3-[[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-N-ethylbenzamide
CID 111296059
N-ethyl-4-[[[N-[(4-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111306472
3-[[[N,N'-dimethyl-N-(2-phenoxyethyl)carbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111273062

Frequently Asked Questions

What is the IUPAC name of 3-[[[N,N'-dimethyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide?
The IUPAC name of 3-[[[N,N'-dimethyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide (CID 111288880) is 3-[[[N,N'-dimethyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide.
What is the SMILES notation for 3-[[[N,N'-dimethyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide?
The canonical SMILES for 3-[[[N,N'-dimethyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide is CCNC(=O)c1cccc(CN/C(=N/C)N(C)Cc2ccc(C)cc2)c1.I.
What is the InChIKey of 3-[[[N,N'-dimethyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide?
The InChIKey is DXJBPQWVSALMAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O.HI/c1-5-23-20(26)19-8-6-7-18(13-19)14-24-21(22-3)25(4)15-17-11-9-16(2)10-12-17;/h6-13H,5,14-15H2,1-4H3,(H,22,24)(H,23,26);1H.
What are the key properties of 3-[[[N,N'-dimethyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide?
3-[[[N,N'-dimethyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide has a molecular weight of 480.39 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[N,N'-dimethyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide is sourced from PubChem (CID 111288880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).