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

C23H40IN5O — CID 111325431

IUPAC4-[[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-diethylbenzamide;hydroiodide
SMILESCCN(CC)C(=O)c1ccc(CN/C(=N\C)NCCCN2CCCCCC2)cc1.I
InChIInChI=1S/C23H39N5O.HI/c1-4-28(5-2)22(29)21-13-11-20(12-14-21)19-26-23(24-3)25-15-10-18-27-16-8-6-7-9-17-27;/h11-14H,4-10,15-19H2,1-3H3,(H2,24,25,26);1H
InChIKeyZVZBJYDAVFMRHK-UHFFFAOYSA-N
MW529.51 g/mol
LogP3.72
Rot. Bonds9

About 4-[[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-diethylbenzamide;hydroiodide

4-[[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-diethylbenzamide;hydroiodide (PubChem CID 111325431) has the molecular formula C23H40IN5O and a molecular weight of 529.51 g/mol. Its IUPAC name is 4-[[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-diethylbenzamide;hydroiodide.

Molecular Properties

Compound Name4-[[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-diethylbenzamide;hydroiodide
PubChem CID111325431
Molecular FormulaC23H40IN5O
Molecular Weight529.51 g/mol
Exact Mass529.23
IUPAC Name4-[[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-diethylbenzamide;hydroiodide
SMILESCCN(CC)C(=O)c1ccc(CN/C(=N\C)NCCCN2CCCCCC2)cc1.I
InChIInChI=1S/C23H39N5O.HI/c1-4-28(5-2)22(29)21-13-11-20(12-14-21)19-26-23(24-3)25-15-10-18-27-16-8-6-7-9-17-27;/h11-14H,4-10,15-19H2,1-3H3,(H2,24,25,26);1H
InChIKeyZVZBJYDAVFMRHK-UHFFFAOYSA-N
XLogP3.72
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.51
LogP ≤ 53.72
H-Bond Donors ≤ 52
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

1-[3-(azepan-1-yl)propyl]-3-[[4-(dimethylamino)phenyl]methyl]-2-methylguanidine
CID 111324476
N,N-diethyl-4-[[(N-hexyl-N'-methylcarbamimidoyl)amino]methyl]benzamide
CID 111161285
1-[3-(azepan-1-yl)propyl]-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methylguanidine
CID 111324922
4-[[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]methyl]benzamide
CID 111415621
ethyl 4-[[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]methyl]benzoate;hydroiodide
CID 111415842
1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111394466
N,N-diethyl-4-[[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111406922
3-[[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111325211
1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111394467
4-[[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-diethylbenzamide
CID 111692432
3-[[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N-propylbenzamide;hydroiodide
CID 111325467
N,N-dimethyl-4-[[[N'-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111411916

Frequently Asked Questions

What is the IUPAC name of 4-[[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-diethylbenzamide;hydroiodide?
The IUPAC name of 4-[[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-diethylbenzamide;hydroiodide (CID 111325431) is 4-[[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-diethylbenzamide;hydroiodide.
What is the SMILES notation for 4-[[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-diethylbenzamide;hydroiodide?
The canonical SMILES for 4-[[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-diethylbenzamide;hydroiodide is CCN(CC)C(=O)c1ccc(CN/C(=N\C)NCCCN2CCCCCC2)cc1.I.
What is the InChIKey of 4-[[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-diethylbenzamide;hydroiodide?
The InChIKey is ZVZBJYDAVFMRHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N5O.HI/c1-4-28(5-2)22(29)21-13-11-20(12-14-21)19-26-23(24-3)25-15-10-18-27-16-8-6-7-9-17-27;/h11-14H,4-10,15-19H2,1-3H3,(H2,24,25,26);1H.
What are the key properties of 4-[[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-diethylbenzamide;hydroiodide?
4-[[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-diethylbenzamide;hydroiodide has a molecular weight of 529.51 g/mol, XLogP of 3.72, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-diethylbenzamide;hydroiodide is sourced from PubChem (CID 111325431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).