N-methyl-3-[[[N'-methyl-N-[2-(4-methylphenyl)propyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide

C21H29IN4O — CID 111621753

IUPACN-methyl-3-[[[N'-methyl-N-[2-(4-methylphenyl)propyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
SMILESC/N=C(/NCc1cccc(C(=O)NC)c1)NCC(C)c1ccc(C)cc1.I
InChIInChI=1S/C21H28N4O.HI/c1-15-8-10-18(11-9-15)16(2)13-24-21(23-4)25-14-17-6-5-7-19(12-17)20(26)22-3;/h5-12,16H,13-14H2,1-4H3,(H,22,26)(H2,23,24,25);1H
InChIKeyCZJDQDWQLCJRJK-UHFFFAOYSA-N
MW480.39 g/mol
LogP3.44
Rot. Bonds6

About N-methyl-3-[[[N'-methyl-N-[2-(4-methylphenyl)propyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide

N-methyl-3-[[[N'-methyl-N-[2-(4-methylphenyl)propyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide (PubChem CID 111621753) has the molecular formula C21H29IN4O and a molecular weight of 480.39 g/mol. Its IUPAC name is N-methyl-3-[[[N'-methyl-N-[2-(4-methylphenyl)propyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide.

Molecular Properties

Compound NameN-methyl-3-[[[N'-methyl-N-[2-(4-methylphenyl)propyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
PubChem CID111621753
Molecular FormulaC21H29IN4O
Molecular Weight480.39 g/mol
Exact Mass480.14
IUPAC NameN-methyl-3-[[[N'-methyl-N-[2-(4-methylphenyl)propyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
SMILESC/N=C(/NCc1cccc(C(=O)NC)c1)NCC(C)c1ccc(C)cc1.I
InChIInChI=1S/C21H28N4O.HI/c1-15-8-10-18(11-9-15)16(2)13-24-21(23-4)25-14-17-6-5-7-19(12-17)20(26)22-3;/h5-12,16H,13-14H2,1-4H3,(H,22,26)(H2,23,24,25);1H
InChIKeyCZJDQDWQLCJRJK-UHFFFAOYSA-N
XLogP3.44
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.39
LogP ≤ 53.44
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'-methyl-N-[2-(3-methylphenyl)propyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111659277
3-[[(N-benzyl-N'-methylcarbamimidoyl)amino]methyl]-N-methylbenzamide;hydroiodide
CID 110952739
3-[2-[[N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111631975
3-[[[N-[2-(azepan-1-yl)-3-methylbutyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide
CID 111937319
3-[[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111232758
3-[[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide
CID 110939940
3-[[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
CID 110973978
N-ethyl-4-[[[N'-methyl-N-[2-(4-methylphenyl)propyl]carbamimidoyl]amino]methyl]benzamide
CID 111622362
1-benzyl-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide
CID 110953981
3-[[(N-tert-butyl-N'-methylcarbamimidoyl)amino]methyl]-N-methylbenzamide;hydroiodide
CID 110964920
3-[[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide
CID 111236927
N-ethyl-3-[[[ethylamino-[2-(4-methylphenyl)propylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111622083

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[[[N'-methyl-N-[2-(4-methylphenyl)propyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide?
The IUPAC name of N-methyl-3-[[[N'-methyl-N-[2-(4-methylphenyl)propyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide (CID 111621753) is N-methyl-3-[[[N'-methyl-N-[2-(4-methylphenyl)propyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide.
What is the SMILES notation for N-methyl-3-[[[N'-methyl-N-[2-(4-methylphenyl)propyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide?
The canonical SMILES for N-methyl-3-[[[N'-methyl-N-[2-(4-methylphenyl)propyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide is C/N=C(/NCc1cccc(C(=O)NC)c1)NCC(C)c1ccc(C)cc1.I.
What is the InChIKey of N-methyl-3-[[[N'-methyl-N-[2-(4-methylphenyl)propyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide?
The InChIKey is CZJDQDWQLCJRJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O.HI/c1-15-8-10-18(11-9-15)16(2)13-24-21(23-4)25-14-17-6-5-7-19(12-17)20(26)22-3;/h5-12,16H,13-14H2,1-4H3,(H,22,26)(H2,23,24,25);1H.
What are the key properties of N-methyl-3-[[[N'-methyl-N-[2-(4-methylphenyl)propyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide?
N-methyl-3-[[[N'-methyl-N-[2-(4-methylphenyl)propyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide has a molecular weight of 480.39 g/mol, XLogP of 3.44, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[[[N'-methyl-N-[2-(4-methylphenyl)propyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 111621753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).