3-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]-N-propylbenzamide;hydroiodide

C19H26IN5O — CID 110968385

IUPAC3-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]-N-propylbenzamide;hydroiodide
SMILESCCCNC(=O)c1cccc(CN/C(=N/C)NCc2ccccn2)c1.I
InChIInChI=1S/C19H25N5O.HI/c1-3-10-22-18(25)16-8-6-7-15(12-16)13-23-19(20-2)24-14-17-9-4-5-11-21-17;/h4-9,11-12H,3,10,13-14H2,1-2H3,(H,22,25)(H2,20,23,24);1H
InChIKeyFXLHJYVMOSVFCC-UHFFFAOYSA-N
MW467.36 g/mol
LogP2.70
Rot. Bonds7

About 3-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]-N-propylbenzamide;hydroiodide

3-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]-N-propylbenzamide;hydroiodide (PubChem CID 110968385) has the molecular formula C19H26IN5O and a molecular weight of 467.36 g/mol. Its IUPAC name is 3-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]-N-propylbenzamide;hydroiodide.

Molecular Properties

Compound Name3-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]-N-propylbenzamide;hydroiodide
PubChem CID110968385
Molecular FormulaC19H26IN5O
Molecular Weight467.36 g/mol
Exact Mass467.12
IUPAC Name3-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]-N-propylbenzamide;hydroiodide
SMILESCCCNC(=O)c1cccc(CN/C(=N/C)NCc2ccccn2)c1.I
InChIInChI=1S/C19H25N5O.HI/c1-3-10-22-18(25)16-8-6-7-15(12-16)13-23-19(20-2)24-14-17-9-4-5-11-21-17;/h4-9,11-12H,3,10,13-14H2,1-2H3,(H,22,25)(H2,20,23,24);1H
InChIKeyFXLHJYVMOSVFCC-UHFFFAOYSA-N
XLogP2.70
TPSA78.41 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.36
LogP ≤ 52.70
H-Bond Donors ≤ 53
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

3-[[(N'-methyl-N-propylcarbamimidoyl)amino]methyl]-N-propylbenzamide;hydroiodide
CID 111228390
N-methyl-3-[[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]methyl]benzamide
CID 111193650
3-[[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]methyl]-N-propylbenzamide;hydroiodide
CID 111345526
3-[[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]methyl]-N-propylbenzamide
CID 111260083
N-[3-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 110970438
3-[[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]methyl]-N-propylbenzamide
CID 111345527
3-[[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-propylbenzamide;hydroiodide
CID 111218012
N-methyl-3-[2-[[N'-methyl-N-[[3-(propylcarbamoyl)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111631602
3-[[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-propylbenzamide
CID 111182532
3-[[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]methyl]-N-propylbenzamide;hydroiodide
CID 111609765
3-[[[N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]-N-propylbenzamide;hydroiodide
CID 111377462
3-fluoro-4-methyl-N-[2-[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 110971102

Frequently Asked Questions

What is the IUPAC name of 3-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]-N-propylbenzamide;hydroiodide?
The IUPAC name of 3-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]-N-propylbenzamide;hydroiodide (CID 110968385) is 3-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]-N-propylbenzamide;hydroiodide.
What is the SMILES notation for 3-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]-N-propylbenzamide;hydroiodide?
The canonical SMILES for 3-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]-N-propylbenzamide;hydroiodide is CCCNC(=O)c1cccc(CN/C(=N/C)NCc2ccccn2)c1.I.
What is the InChIKey of 3-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]-N-propylbenzamide;hydroiodide?
The InChIKey is FXLHJYVMOSVFCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O.HI/c1-3-10-22-18(25)16-8-6-7-15(12-16)13-23-19(20-2)24-14-17-9-4-5-11-21-17;/h4-9,11-12H,3,10,13-14H2,1-2H3,(H,22,25)(H2,20,23,24);1H.
What are the key properties of 3-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]-N-propylbenzamide;hydroiodide?
3-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]-N-propylbenzamide;hydroiodide has a molecular weight of 467.36 g/mol, XLogP of 2.70, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]-N-propylbenzamide;hydroiodide is sourced from PubChem (CID 110968385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).