4-[[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide

C16H27IN4O — CID 111891794

IUPAC4-[[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
SMILESCCC(CC)CN/C(=N\C)NCc1ccc(C(N)=O)cc1.I
InChIInChI=1S/C16H26N4O.HI/c1-4-12(5-2)10-19-16(18-3)20-11-13-6-8-14(9-7-13)15(17)21;/h6-9,12H,4-5,10-11H2,1-3H3,(H2,17,21)(H2,18,19,20);1H
InChIKeySKGUYXVAICGHMQ-UHFFFAOYSA-N
MW418.32 g/mol
LogP2.50
Rot. Bonds7

About 4-[[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide

4-[[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide (PubChem CID 111891794) has the molecular formula C16H27IN4O and a molecular weight of 418.32 g/mol. Its IUPAC name is 4-[[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide.

Molecular Properties

Compound Name4-[[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
PubChem CID111891794
Molecular FormulaC16H27IN4O
Molecular Weight418.32 g/mol
Exact Mass418.12
IUPAC Name4-[[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
SMILESCCC(CC)CN/C(=N\C)NCc1ccc(C(N)=O)cc1.I
InChIInChI=1S/C16H26N4O.HI/c1-4-12(5-2)10-19-16(18-3)20-11-13-6-8-14(9-7-13)15(17)21;/h6-9,12H,4-5,10-11H2,1-3H3,(H2,17,21)(H2,18,19,20);1H
InChIKeySKGUYXVAICGHMQ-UHFFFAOYSA-N
XLogP2.50
TPSA79.51 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 ≤ 52.50
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

4-[[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111890351
N,N-diethyl-4-[[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111890457
1-(2-ethylbutyl)-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111778493
1-(2-ethylbutyl)-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine
CID 111891073
4-[[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111875269
4-[[[N-[2-(azepan-1-yl)-3-methylbutyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111937436
4-[[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 109469392
4-[[[N'-methyl-N-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]methyl]benzamide
CID 111702754
4-[[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111609181
ethyl 4-[[[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]methyl]benzoate
CID 111179975
4-[[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111198841
4-[[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111853006

Frequently Asked Questions

What is the IUPAC name of 4-[[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide?
The IUPAC name of 4-[[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide (CID 111891794) is 4-[[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide.
What is the SMILES notation for 4-[[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide?
The canonical SMILES for 4-[[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide is CCC(CC)CN/C(=N\C)NCc1ccc(C(N)=O)cc1.I.
What is the InChIKey of 4-[[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide?
The InChIKey is SKGUYXVAICGHMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O.HI/c1-4-12(5-2)10-19-16(18-3)20-11-13-6-8-14(9-7-13)15(17)21;/h6-9,12H,4-5,10-11H2,1-3H3,(H2,17,21)(H2,18,19,20);1H.
What are the key properties of 4-[[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide?
4-[[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide has a molecular weight of 418.32 g/mol, XLogP of 2.50, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 111891794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).