3-[[(N-benzyl-N'-methylcarbamimidoyl)amino]methyl]-N-methylbenzamide;hydroiodide

C18H23IN4O — CID 110952739

IUPAC3-[[(N-benzyl-N'-methylcarbamimidoyl)amino]methyl]-N-methylbenzamide;hydroiodide
SMILESC/N=C(\NCc1ccccc1)NCc1cccc(C(=O)NC)c1.I
InChIInChI=1S/C18H22N4O.HI/c1-19-17(23)16-10-6-9-15(11-16)13-22-18(20-2)21-12-14-7-4-3-5-8-14;/h3-11H,12-13H2,1-2H3,(H,19,23)(H2,20,21,22);1H
InChIKeyPCGRHFVESANAAR-UHFFFAOYSA-N
MW438.31 g/mol
LogP2.53
Rot. Bonds5

About 3-[[(N-benzyl-N'-methylcarbamimidoyl)amino]methyl]-N-methylbenzamide;hydroiodide

3-[[(N-benzyl-N'-methylcarbamimidoyl)amino]methyl]-N-methylbenzamide;hydroiodide (PubChem CID 110952739) has the molecular formula C18H23IN4O and a molecular weight of 438.31 g/mol. Its IUPAC name is 3-[[(N-benzyl-N'-methylcarbamimidoyl)amino]methyl]-N-methylbenzamide;hydroiodide.

Molecular Properties

Compound Name3-[[(N-benzyl-N'-methylcarbamimidoyl)amino]methyl]-N-methylbenzamide;hydroiodide
PubChem CID110952739
Molecular FormulaC18H23IN4O
Molecular Weight438.31 g/mol
Exact Mass438.09
IUPAC Name3-[[(N-benzyl-N'-methylcarbamimidoyl)amino]methyl]-N-methylbenzamide;hydroiodide
SMILESC/N=C(\NCc1ccccc1)NCc1cccc(C(=O)NC)c1.I
InChIInChI=1S/C18H22N4O.HI/c1-19-17(23)16-10-6-9-15(11-16)13-22-18(20-2)21-12-14-7-4-3-5-8-14;/h3-11H,12-13H2,1-2H3,(H,19,23)(H2,20,21,22);1H
InChIKeyPCGRHFVESANAAR-UHFFFAOYSA-N
XLogP2.53
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.31
LogP ≤ 52.53
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-[[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111232758
3-[[(N-benzyl-N'-methylcarbamimidoyl)amino]methyl]-N-ethylbenzamide
CID 110953022
3-[[(N-tert-butyl-N'-methylcarbamimidoyl)amino]methyl]-N-methylbenzamide;hydroiodide
CID 110964920
N-methyl-3-[[[N'-methyl-N-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]methyl]benzamide
CID 111948423
N-methyl-3-[[[N'-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111268100
3-[[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide
CID 111266271
N-methyl-3-[[(N'-methyl-N-pentylcarbamimidoyl)amino]methyl]benzamide;hydroiodide
CID 111130447
3-[[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide
CID 110939940
N-methyl-3-[[[N'-methyl-N-(thiophen-3-ylmethyl)carbamimidoyl]amino]methyl]benzamide
CID 111940417
N-methyl-3-[[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111259432
3-[[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
CID 110973978
3-[[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111957468

Frequently Asked Questions

What is the IUPAC name of 3-[[(N-benzyl-N'-methylcarbamimidoyl)amino]methyl]-N-methylbenzamide;hydroiodide?
The IUPAC name of 3-[[(N-benzyl-N'-methylcarbamimidoyl)amino]methyl]-N-methylbenzamide;hydroiodide (CID 110952739) is 3-[[(N-benzyl-N'-methylcarbamimidoyl)amino]methyl]-N-methylbenzamide;hydroiodide.
What is the SMILES notation for 3-[[(N-benzyl-N'-methylcarbamimidoyl)amino]methyl]-N-methylbenzamide;hydroiodide?
The canonical SMILES for 3-[[(N-benzyl-N'-methylcarbamimidoyl)amino]methyl]-N-methylbenzamide;hydroiodide is C/N=C(\NCc1ccccc1)NCc1cccc(C(=O)NC)c1.I.
What is the InChIKey of 3-[[(N-benzyl-N'-methylcarbamimidoyl)amino]methyl]-N-methylbenzamide;hydroiodide?
The InChIKey is PCGRHFVESANAAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O.HI/c1-19-17(23)16-10-6-9-15(11-16)13-22-18(20-2)21-12-14-7-4-3-5-8-14;/h3-11H,12-13H2,1-2H3,(H,19,23)(H2,20,21,22);1H.
What are the key properties of 3-[[(N-benzyl-N'-methylcarbamimidoyl)amino]methyl]-N-methylbenzamide;hydroiodide?
3-[[(N-benzyl-N'-methylcarbamimidoyl)amino]methyl]-N-methylbenzamide;hydroiodide has a molecular weight of 438.31 g/mol, XLogP of 2.53, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(N-benzyl-N'-methylcarbamimidoyl)amino]methyl]-N-methylbenzamide;hydroiodide is sourced from PubChem (CID 110952739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).