4-[[[N-(2,2-diphenylethyl)-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide

C25H29IN4O — CID 111357165

IUPAC4-[[[N-(2,2-diphenylethyl)-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
SMILESC/N=C(/NCc1ccc(C(=O)NC)cc1)NCC(c1ccccc1)c1ccccc1.I
InChIInChI=1S/C25H28N4O.HI/c1-26-24(30)22-15-13-19(14-16-22)17-28-25(27-2)29-18-23(20-9-5-3-6-10-20)21-11-7-4-8-12-21;/h3-16,23H,17-18H2,1-2H3,(H,26,30)(H2,27,28,29);1H
InChIKeyOEUZBPOOYGZOOF-UHFFFAOYSA-N
MW528.44 g/mol
LogP4.16
Rot. Bonds7

About 4-[[[N-(2,2-diphenylethyl)-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide

4-[[[N-(2,2-diphenylethyl)-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide (PubChem CID 111357165) has the molecular formula C25H29IN4O and a molecular weight of 528.44 g/mol. Its IUPAC name is 4-[[[N-(2,2-diphenylethyl)-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide.

Molecular Properties

Compound Name4-[[[N-(2,2-diphenylethyl)-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
PubChem CID111357165
Molecular FormulaC25H29IN4O
Molecular Weight528.44 g/mol
Exact Mass528.14
IUPAC Name4-[[[N-(2,2-diphenylethyl)-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
SMILESC/N=C(/NCc1ccc(C(=O)NC)cc1)NCC(c1ccccc1)c1ccccc1.I
InChIInChI=1S/C25H28N4O.HI/c1-26-24(30)22-15-13-19(14-16-22)17-28-25(27-2)29-18-23(20-9-5-3-6-10-20)21-11-7-4-8-12-21;/h3-16,23H,17-18H2,1-2H3,(H,26,30)(H2,27,28,29);1H
InChIKeyOEUZBPOOYGZOOF-UHFFFAOYSA-N
XLogP4.16
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.44
LogP ≤ 54.16
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

N-methyl-4-[[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111172144
3-[[(N-benzyl-N'-methylcarbamimidoyl)amino]methyl]-N-methylbenzamide;hydroiodide
CID 110952739
N-methyl-4-[[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]methyl]benzamide
CID 111125420
N-methyl-4-[[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]methyl]benzamide
CID 110976961
N-methyl-4-[[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]methyl]benzamide;hydroiodide
CID 110979602
4-[[[N-[(3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111876332
4-[[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111691529
N-methyl-4-[[[N'-methyl-N-[(1-phenylcyclopentyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111852715
3-[[[N-(2,2-diphenylethyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111357348
1-benzyl-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide
CID 110953981
N-methyl-4-[[[N'-methyl-N-(7-methyloctyl)carbamimidoyl]amino]methyl]benzamide
CID 111204588
N-methyl-4-[[[N'-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111267064

Frequently Asked Questions

What is the IUPAC name of 4-[[[N-(2,2-diphenylethyl)-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide?
The IUPAC name of 4-[[[N-(2,2-diphenylethyl)-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide (CID 111357165) is 4-[[[N-(2,2-diphenylethyl)-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide.
What is the SMILES notation for 4-[[[N-(2,2-diphenylethyl)-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide?
The canonical SMILES for 4-[[[N-(2,2-diphenylethyl)-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide is C/N=C(/NCc1ccc(C(=O)NC)cc1)NCC(c1ccccc1)c1ccccc1.I.
What is the InChIKey of 4-[[[N-(2,2-diphenylethyl)-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide?
The InChIKey is OEUZBPOOYGZOOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O.HI/c1-26-24(30)22-15-13-19(14-16-22)17-28-25(27-2)29-18-23(20-9-5-3-6-10-20)21-11-7-4-8-12-21;/h3-16,23H,17-18H2,1-2H3,(H,26,30)(H2,27,28,29);1H.
What are the key properties of 4-[[[N-(2,2-diphenylethyl)-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide?
4-[[[N-(2,2-diphenylethyl)-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide has a molecular weight of 528.44 g/mol, XLogP of 4.16, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[N-(2,2-diphenylethyl)-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide is sourced from PubChem (CID 111357165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).