N,N-diethyl-4-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide

C20H28IN5O — CID 110967511

IUPACN,N-diethyl-4-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
SMILESCCN(CC)C(=O)c1ccc(CN/C(=N/C)NCc2ccccn2)cc1.I
InChIInChI=1S/C20H27N5O.HI/c1-4-25(5-2)19(26)17-11-9-16(10-12-17)14-23-20(21-3)24-15-18-8-6-7-13-22-18;/h6-13H,4-5,14-15H2,1-3H3,(H2,21,23,24);1H
InChIKeyYINLSWZRIPYWQJ-UHFFFAOYSA-N
MW481.38 g/mol
LogP3.05
Rot. Bonds7

About N,N-diethyl-4-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide

N,N-diethyl-4-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide (PubChem CID 110967511) has the molecular formula C20H28IN5O and a molecular weight of 481.38 g/mol. Its IUPAC name is N,N-diethyl-4-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide.

Molecular Properties

Compound NameN,N-diethyl-4-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
PubChem CID110967511
Molecular FormulaC20H28IN5O
Molecular Weight481.38 g/mol
Exact Mass481.13
IUPAC NameN,N-diethyl-4-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
SMILESCCN(CC)C(=O)c1ccc(CN/C(=N/C)NCc2ccccn2)cc1.I
InChIInChI=1S/C20H27N5O.HI/c1-4-25(5-2)19(26)17-11-9-16(10-12-17)14-23-20(21-3)24-15-18-8-6-7-13-22-18;/h6-13H,4-5,14-15H2,1-3H3,(H2,21,23,24);1H
InChIKeyYINLSWZRIPYWQJ-UHFFFAOYSA-N
XLogP3.05
TPSA69.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.38
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

N-butan-2-yl-4-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 110968851
1-[(4-fluorophenyl)methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110969505
N,N-diethyl-4-[[[N'-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]methyl]benzamide
CID 111553741
N,N-diethyl-4-[[[N'-methyl-N-(thiophen-3-ylmethyl)carbamimidoyl]amino]methyl]benzamide
CID 111940325
N,N-diethyl-4-[[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]methyl]benzamide;hydroiodide
CID 110979598
2-methyl-1-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110969589
N,N-diethyl-4-[[[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]methyl]benzamide
CID 111179369
N,N-diethyl-4-[[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111890457
N,N-diethyl-4-[[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111532926
N,N-diethyl-4-[[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111251464
3-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]-N-propylbenzamide;hydroiodide
CID 110968385
N,N-diethyl-4-[[[N-[2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111340832

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide?
The IUPAC name of N,N-diethyl-4-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide (CID 110967511) is N,N-diethyl-4-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide.
What is the SMILES notation for N,N-diethyl-4-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide?
The canonical SMILES for N,N-diethyl-4-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide is CCN(CC)C(=O)c1ccc(CN/C(=N/C)NCc2ccccn2)cc1.I.
What is the InChIKey of N,N-diethyl-4-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide?
The InChIKey is YINLSWZRIPYWQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O.HI/c1-4-25(5-2)19(26)17-11-9-16(10-12-17)14-23-20(21-3)24-15-18-8-6-7-13-22-18;/h6-13H,4-5,14-15H2,1-3H3,(H2,21,23,24);1H.
What are the key properties of N,N-diethyl-4-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide?
N,N-diethyl-4-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide has a molecular weight of 481.38 g/mol, XLogP of 3.05, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 110967511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).