1-[[(N-hexyl-N'-methylcarbamimidoyl)amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide

C17H35IN4O — CID 111569576

IUPAC1-[[(N-hexyl-N'-methylcarbamimidoyl)amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
SMILESCCCCCCN/C(=N\C)NCC1(C(=O)N(C)C)CCCC1.I
InChIInChI=1S/C17H34N4O.HI/c1-5-6-7-10-13-19-16(18-2)20-14-17(11-8-9-12-17)15(22)21(3)4;/h5-14H2,1-4H3,(H2,18,19,20);1H
InChIKeyOFXJJRJVGVMQHU-UHFFFAOYSA-N
MW438.40 g/mol
LogP3.00
Rot. Bonds8

About 1-[[(N-hexyl-N'-methylcarbamimidoyl)amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide

1-[[(N-hexyl-N'-methylcarbamimidoyl)amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide (PubChem CID 111569576) has the molecular formula C17H35IN4O and a molecular weight of 438.40 g/mol. Its IUPAC name is 1-[[(N-hexyl-N'-methylcarbamimidoyl)amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide.

Molecular Properties

Compound Name1-[[(N-hexyl-N'-methylcarbamimidoyl)amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
PubChem CID111569576
Molecular FormulaC17H35IN4O
Molecular Weight438.40 g/mol
Exact Mass438.19
IUPAC Name1-[[(N-hexyl-N'-methylcarbamimidoyl)amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
SMILESCCCCCCN/C(=N\C)NCC1(C(=O)N(C)C)CCCC1.I
InChIInChI=1S/C17H34N4O.HI/c1-5-6-7-10-13-19-16(18-2)20-14-17(11-8-9-12-17)15(22)21(3)4;/h5-14H2,1-4H3,(H2,18,19,20);1H
InChIKeyOFXJJRJVGVMQHU-UHFFFAOYSA-N
XLogP3.00
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.40
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[[(N-butyl-N'-methylcarbamimidoyl)amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111571750
methyl 7-[[N-[[1-(dimethylcarbamoyl)cyclopentyl]methyl]-N'-methylcarbamimidoyl]amino]heptanoate
CID 111569491
1-[[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111569570
1-[[[N-[4-(4-ethylpiperazin-1-yl)butyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111570026
N,N-dimethyl-1-[[[N'-methyl-N-[3-oxo-3-(propylamino)propyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide;hydroiodide
CID 111569444
N,N-dimethyl-1-[[[N'-methyl-N-[(1-methylcyclopropyl)methyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide;hydroiodide
CID 119161669
N,N-dimethyl-1-[[[N'-methyl-N-[4-(4-methylpiperidin-1-yl)butyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide;hydroiodide
CID 111570028
N,N-dimethyl-1-[[(N'-methyl-N-prop-2-ynylcarbamimidoyl)amino]methyl]cyclopentane-1-carboxamide;hydroiodide
CID 111570750
1-[[[N-[2-[cyclopropyl(ethyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111570372
1-[[[N-[3-(4-chlorophenyl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111571844
1-[4-[[N-[[1-(dimethylcarbamoyl)cyclopentyl]methyl]-N'-methylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide
CID 111571220
N,N-dimethyl-1-[[[N'-methyl-N-[3-(4-methylphenoxy)propyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide;hydroiodide
CID 111570826

Frequently Asked Questions

What is the IUPAC name of 1-[[(N-hexyl-N'-methylcarbamimidoyl)amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide?
The IUPAC name of 1-[[(N-hexyl-N'-methylcarbamimidoyl)amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide (CID 111569576) is 1-[[(N-hexyl-N'-methylcarbamimidoyl)amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide.
What is the SMILES notation for 1-[[(N-hexyl-N'-methylcarbamimidoyl)amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide?
The canonical SMILES for 1-[[(N-hexyl-N'-methylcarbamimidoyl)amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide is CCCCCCN/C(=N\C)NCC1(C(=O)N(C)C)CCCC1.I.
What is the InChIKey of 1-[[(N-hexyl-N'-methylcarbamimidoyl)amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide?
The InChIKey is OFXJJRJVGVMQHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N4O.HI/c1-5-6-7-10-13-19-16(18-2)20-14-17(11-8-9-12-17)15(22)21(3)4;/h5-14H2,1-4H3,(H2,18,19,20);1H.
What are the key properties of 1-[[(N-hexyl-N'-methylcarbamimidoyl)amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide?
1-[[(N-hexyl-N'-methylcarbamimidoyl)amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide has a molecular weight of 438.40 g/mol, XLogP of 3.00, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(N-hexyl-N'-methylcarbamimidoyl)amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide is sourced from PubChem (CID 111569576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).