4-[[(N-butyl-N'-methylcarbamimidoyl)amino]methyl]-N,N-dimethylbenzamide;hydroiodide

C16H27IN4O — CID 111149451

IUPAC4-[[(N-butyl-N'-methylcarbamimidoyl)amino]methyl]-N,N-dimethylbenzamide;hydroiodide
SMILESCCCCN/C(=N\C)NCc1ccc(C(=O)N(C)C)cc1.I
InChIInChI=1S/C16H26N4O.HI/c1-5-6-11-18-16(17-2)19-12-13-7-9-14(10-8-13)15(21)20(3)4;/h7-10H,5-6,11-12H2,1-4H3,(H2,17,18,19);1H
InChIKeyZBVJFSNRWANLPQ-UHFFFAOYSA-N
MW418.32 g/mol
LogP2.47
Rot. Bonds6

About 4-[[(N-butyl-N'-methylcarbamimidoyl)amino]methyl]-N,N-dimethylbenzamide;hydroiodide

4-[[(N-butyl-N'-methylcarbamimidoyl)amino]methyl]-N,N-dimethylbenzamide;hydroiodide (PubChem CID 111149451) has the molecular formula C16H27IN4O and a molecular weight of 418.32 g/mol. Its IUPAC name is 4-[[(N-butyl-N'-methylcarbamimidoyl)amino]methyl]-N,N-dimethylbenzamide;hydroiodide.

Molecular Properties

Compound Name4-[[(N-butyl-N'-methylcarbamimidoyl)amino]methyl]-N,N-dimethylbenzamide;hydroiodide
PubChem CID111149451
Molecular FormulaC16H27IN4O
Molecular Weight418.32 g/mol
Exact Mass418.12
IUPAC Name4-[[(N-butyl-N'-methylcarbamimidoyl)amino]methyl]-N,N-dimethylbenzamide;hydroiodide
SMILESCCCCN/C(=N\C)NCc1ccc(C(=O)N(C)C)cc1.I
InChIInChI=1S/C16H26N4O.HI/c1-5-6-11-18-16(17-2)19-12-13-7-9-14(10-8-13)15(21)20(3)4;/h7-10H,5-6,11-12H2,1-4H3,(H2,17,18,19);1H
InChIKeyZBVJFSNRWANLPQ-UHFFFAOYSA-N
XLogP2.47
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.32
LogP ≤ 52.47
H-Bond Donors ≤ 52
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,N-dimethyl-4-[[(N'-methyl-N-nonylcarbamimidoyl)amino]methyl]benzamide;hydroiodide
CID 111386192
4-[[[N-[3-(dipropylamino)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111874541
4-[[[N-[2-(4-butoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111875048
N-butyl-4-[[(N'-methyl-N-propylcarbamimidoyl)amino]methyl]benzamide;hydroiodide
CID 111227694
4-[[[N-[3-(dimethylamino)-3-oxopropyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111873566
4-[[[N-[3-[4-(dimethylamino)phenyl]propyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111872804
4-[[[N-[2-[ethyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111874005
N,N-dimethyl-4-[[[N'-methyl-N-(5-phenylpentyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111873942
N,N-diethyl-4-[[(N-hexyl-N'-methylcarbamimidoyl)amino]methyl]benzamide
CID 111161285
4-[[[N-[2-(2,2-dimethylpropanoylamino)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111874982
tert-butyl N-[3-[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111873887
4-[[[N-(3-anilinopropyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111875007

Frequently Asked Questions

What is the IUPAC name of 4-[[(N-butyl-N'-methylcarbamimidoyl)amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
The IUPAC name of 4-[[(N-butyl-N'-methylcarbamimidoyl)amino]methyl]-N,N-dimethylbenzamide;hydroiodide (CID 111149451) is 4-[[(N-butyl-N'-methylcarbamimidoyl)amino]methyl]-N,N-dimethylbenzamide;hydroiodide.
What is the SMILES notation for 4-[[(N-butyl-N'-methylcarbamimidoyl)amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
The canonical SMILES for 4-[[(N-butyl-N'-methylcarbamimidoyl)amino]methyl]-N,N-dimethylbenzamide;hydroiodide is CCCCN/C(=N\C)NCc1ccc(C(=O)N(C)C)cc1.I.
What is the InChIKey of 4-[[(N-butyl-N'-methylcarbamimidoyl)amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
The InChIKey is ZBVJFSNRWANLPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O.HI/c1-5-6-11-18-16(17-2)19-12-13-7-9-14(10-8-13)15(21)20(3)4;/h7-10H,5-6,11-12H2,1-4H3,(H2,17,18,19);1H.
What are the key properties of 4-[[(N-butyl-N'-methylcarbamimidoyl)amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
4-[[(N-butyl-N'-methylcarbamimidoyl)amino]methyl]-N,N-dimethylbenzamide;hydroiodide has a molecular weight of 418.32 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(N-butyl-N'-methylcarbamimidoyl)amino]methyl]-N,N-dimethylbenzamide;hydroiodide is sourced from PubChem (CID 111149451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).