N-methyl-3-[[(N'-methyl-N-pentylcarbamimidoyl)amino]methyl]benzamide;hydroiodide

C16H27IN4O — CID 111130447

IUPACN-methyl-3-[[(N'-methyl-N-pentylcarbamimidoyl)amino]methyl]benzamide;hydroiodide
SMILESCCCCCN/C(=N\C)NCc1cccc(C(=O)NC)c1.I
InChIInChI=1S/C16H26N4O.HI/c1-4-5-6-10-19-16(18-3)20-12-13-8-7-9-14(11-13)15(21)17-2;/h7-9,11H,4-6,10,12H2,1-3H3,(H,17,21)(H2,18,19,20);1H
InChIKeyOJIVAULCMHQWDH-UHFFFAOYSA-N
MW418.32 g/mol
LogP2.52
Rot. Bonds7

About N-methyl-3-[[(N'-methyl-N-pentylcarbamimidoyl)amino]methyl]benzamide;hydroiodide

N-methyl-3-[[(N'-methyl-N-pentylcarbamimidoyl)amino]methyl]benzamide;hydroiodide (PubChem CID 111130447) has the molecular formula C16H27IN4O and a molecular weight of 418.32 g/mol. Its IUPAC name is N-methyl-3-[[(N'-methyl-N-pentylcarbamimidoyl)amino]methyl]benzamide;hydroiodide.

Molecular Properties

Compound NameN-methyl-3-[[(N'-methyl-N-pentylcarbamimidoyl)amino]methyl]benzamide;hydroiodide
PubChem CID111130447
Molecular FormulaC16H27IN4O
Molecular Weight418.32 g/mol
Exact Mass418.12
IUPAC NameN-methyl-3-[[(N'-methyl-N-pentylcarbamimidoyl)amino]methyl]benzamide;hydroiodide
SMILESCCCCCN/C(=N\C)NCc1cccc(C(=O)NC)c1.I
InChIInChI=1S/C16H26N4O.HI/c1-4-5-6-10-19-16(18-3)20-12-13-8-7-9-14(11-13)15(21)17-2;/h7-9,11H,4-6,10,12H2,1-3H3,(H,17,21)(H2,18,19,20);1H
InChIKeyOJIVAULCMHQWDH-UHFFFAOYSA-N
XLogP2.52
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.32
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-3-[2-[(N'-methyl-N-pentylcarbamimidoyl)amino]ethyl]benzamide;hydroiodide
CID 111633886
3-[[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
CID 110973978
3-[[(N-hexyl-N'-methylcarbamimidoyl)amino]methyl]benzamide;hydroiodide
CID 111162130
3-[[(N-benzyl-N'-methylcarbamimidoyl)amino]methyl]-N-methylbenzamide;hydroiodide
CID 110952739
N-[2-(dimethylamino)ethyl]-3-[[(N'-methyl-N-pentylcarbamimidoyl)amino]methyl]benzamide
CID 111128769
3-[[(N'-methyl-N-propylcarbamimidoyl)amino]methyl]-N-propylbenzamide;hydroiodide
CID 111228390
N-methyl-3-[2-[[N'-methyl-N-[[3-(propylcarbamoyl)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111631602
3-[[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide
CID 110939940
N-methyl-3-[[[N'-methyl-N-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]methyl]benzamide
CID 111903715
3-[[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111232758
3-[[(N'-methyl-N-pentylcarbamimidoyl)amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide
CID 111128748
3-[2-[[N-[3-(dipropylamino)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111634394

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[[(N'-methyl-N-pentylcarbamimidoyl)amino]methyl]benzamide;hydroiodide?
The IUPAC name of N-methyl-3-[[(N'-methyl-N-pentylcarbamimidoyl)amino]methyl]benzamide;hydroiodide (CID 111130447) is N-methyl-3-[[(N'-methyl-N-pentylcarbamimidoyl)amino]methyl]benzamide;hydroiodide.
What is the SMILES notation for N-methyl-3-[[(N'-methyl-N-pentylcarbamimidoyl)amino]methyl]benzamide;hydroiodide?
The canonical SMILES for N-methyl-3-[[(N'-methyl-N-pentylcarbamimidoyl)amino]methyl]benzamide;hydroiodide is CCCCCN/C(=N\C)NCc1cccc(C(=O)NC)c1.I.
What is the InChIKey of N-methyl-3-[[(N'-methyl-N-pentylcarbamimidoyl)amino]methyl]benzamide;hydroiodide?
The InChIKey is OJIVAULCMHQWDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O.HI/c1-4-5-6-10-19-16(18-3)20-12-13-8-7-9-14(11-13)15(21)17-2;/h7-9,11H,4-6,10,12H2,1-3H3,(H,17,21)(H2,18,19,20);1H.
What are the key properties of N-methyl-3-[[(N'-methyl-N-pentylcarbamimidoyl)amino]methyl]benzamide;hydroiodide?
N-methyl-3-[[(N'-methyl-N-pentylcarbamimidoyl)amino]methyl]benzamide;hydroiodide has a molecular weight of 418.32 g/mol, XLogP of 2.52, 7 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-pentylcarbamimidoyl)amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 111130447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).