3-[2-[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide

C21H36IN5O — CID 111632678

IUPAC3-[2-[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
SMILESC/N=C(/NCCCN1CCCCCC1)NCCc1cccc(C(=O)NC)c1.I
InChIInChI=1S/C21H35N5O.HI/c1-22-20(27)19-10-7-9-18(17-19)11-13-25-21(23-2)24-12-8-16-26-14-5-3-4-6-15-26;/h7,9-10,17H,3-6,8,11-16H2,1-2H3,(H,22,27)(H2,23,24,25);1H
InChIKeyFYHSLKKCYPYLNI-UHFFFAOYSA-N
MW501.46 g/mol
LogP2.64
Rot. Bonds8

About 3-[2-[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide

3-[2-[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide (PubChem CID 111632678) has the molecular formula C21H36IN5O and a molecular weight of 501.46 g/mol. Its IUPAC name is 3-[2-[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide.

Molecular Properties

Compound Name3-[2-[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
PubChem CID111632678
Molecular FormulaC21H36IN5O
Molecular Weight501.46 g/mol
Exact Mass501.20
IUPAC Name3-[2-[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
SMILESC/N=C(/NCCCN1CCCCCC1)NCCc1cccc(C(=O)NC)c1.I
InChIInChI=1S/C21H35N5O.HI/c1-22-20(27)19-10-7-9-18(17-19)11-13-25-21(23-2)24-12-8-16-26-14-5-3-4-6-15-26;/h7,9-10,17H,3-6,8,11-16H2,1-2H3,(H,22,27)(H2,23,24,25);1H
InChIKeyFYHSLKKCYPYLNI-UHFFFAOYSA-N
XLogP2.64
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.46
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

3-[2-[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111632679
N-methyl-3-[2-[[N'-methyl-N-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]amino]ethyl]benzamide
CID 111632711
N-methyl-3-[2-[[N'-methyl-N-[3-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111634106
N-methyl-3-[2-[[N'-methyl-N-[4-(3-methylpiperidin-1-yl)butyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111632940
3-[2-[[N-[[2-(azepan-1-ylmethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111987330
N-methyl-3-[2-[[N'-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111632460
N,N-dimethyl-3-[2-[[N'-methyl-N-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111670343
3-[2-[[N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111633426
N-methyl-3-[2-[[N'-methyl-N-(2-methyl-3-pyrrolidin-1-ylpropyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111632438
3-[2-[[N-[2-(4-acetylpiperazin-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111631606
3-[[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N-propylbenzamide;hydroiodide
CID 111325467
3-[[[[3-(azepan-1-yl)propylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111324457

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide?
The IUPAC name of 3-[2-[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide (CID 111632678) is 3-[2-[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide.
What is the SMILES notation for 3-[2-[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide?
The canonical SMILES for 3-[2-[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide is C/N=C(/NCCCN1CCCCCC1)NCCc1cccc(C(=O)NC)c1.I.
What is the InChIKey of 3-[2-[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide?
The InChIKey is FYHSLKKCYPYLNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O.HI/c1-22-20(27)19-10-7-9-18(17-19)11-13-25-21(23-2)24-12-8-16-26-14-5-3-4-6-15-26;/h7,9-10,17H,3-6,8,11-16H2,1-2H3,(H,22,27)(H2,23,24,25);1H.
What are the key properties of 3-[2-[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide?
3-[2-[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide has a molecular weight of 501.46 g/mol, XLogP of 2.64, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide is sourced from PubChem (CID 111632678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).