3-[[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N-propylbenzamide;hydroiodide

C22H38IN5O — CID 111325467

IUPAC3-[[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N-propylbenzamide;hydroiodide
SMILESCCCNC(=O)c1cccc(CN/C(=N\C)NCCCN2CCCCCC2)c1.I
InChIInChI=1S/C22H37N5O.HI/c1-3-12-24-21(28)20-11-8-10-19(17-20)18-26-22(23-2)25-13-9-16-27-14-6-4-5-7-15-27;/h8,10-11,17H,3-7,9,12-16,18H2,1-2H3,(H,24,28)(H2,23,25,26);1H
InChIKeyZVKASZXGAZSAKL-UHFFFAOYSA-N
MW515.48 g/mol
LogP3.38
Rot. Bonds9

About 3-[[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N-propylbenzamide;hydroiodide

3-[[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N-propylbenzamide;hydroiodide (PubChem CID 111325467) has the molecular formula C22H38IN5O and a molecular weight of 515.48 g/mol. Its IUPAC name is 3-[[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N-propylbenzamide;hydroiodide.

Molecular Properties

Compound Name3-[[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N-propylbenzamide;hydroiodide
PubChem CID111325467
Molecular FormulaC22H38IN5O
Molecular Weight515.48 g/mol
Exact Mass515.21
IUPAC Name3-[[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N-propylbenzamide;hydroiodide
SMILESCCCNC(=O)c1cccc(CN/C(=N\C)NCCCN2CCCCCC2)c1.I
InChIInChI=1S/C22H37N5O.HI/c1-3-12-24-21(28)20-11-8-10-19(17-20)18-26-22(23-2)25-13-9-16-27-14-6-4-5-7-15-27;/h8,10-11,17H,3-7,9,12-16,18H2,1-2H3,(H,24,28)(H2,23,25,26);1H
InChIKeyZVKASZXGAZSAKL-UHFFFAOYSA-N
XLogP3.38
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.48
LogP ≤ 53.38
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-[[[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]methyl]-N-propylbenzamide;hydroiodide
CID 111387710
3-[[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111325211
3-[[(N'-methyl-N-propylcarbamimidoyl)amino]methyl]-N-propylbenzamide;hydroiodide
CID 111228390
3-[[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide
CID 111325073
3-[[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 111325074
3-[2-[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111632678
3-[2-[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111632679
1-[[3-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111227310
3-[[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]methyl]-N-propylbenzamide;hydroiodide
CID 111345526
3-[[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]methyl]-N-propylbenzamide;hydroiodide
CID 111691237
N-methyl-3-[2-[[N'-methyl-N-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]amino]ethyl]benzamide
CID 111632711
1-[[3-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-3-propylguanidine
CID 111227311

Frequently Asked Questions

What is the IUPAC name of 3-[[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N-propylbenzamide;hydroiodide?
The IUPAC name of 3-[[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N-propylbenzamide;hydroiodide (CID 111325467) is 3-[[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N-propylbenzamide;hydroiodide.
What is the SMILES notation for 3-[[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N-propylbenzamide;hydroiodide?
The canonical SMILES for 3-[[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N-propylbenzamide;hydroiodide is CCCNC(=O)c1cccc(CN/C(=N\C)NCCCN2CCCCCC2)c1.I.
What is the InChIKey of 3-[[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N-propylbenzamide;hydroiodide?
The InChIKey is ZVKASZXGAZSAKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N5O.HI/c1-3-12-24-21(28)20-11-8-10-19(17-20)18-26-22(23-2)25-13-9-16-27-14-6-4-5-7-15-27;/h8,10-11,17H,3-7,9,12-16,18H2,1-2H3,(H,24,28)(H2,23,25,26);1H.
What are the key properties of 3-[[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N-propylbenzamide;hydroiodide?
3-[[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N-propylbenzamide;hydroiodide has a molecular weight of 515.48 g/mol, XLogP of 3.38, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N-propylbenzamide;hydroiodide is sourced from PubChem (CID 111325467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).