1-ethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide

C20H34IN5O — CID 109402638

IUPAC1-ethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCN1CCCCCC1=O)NCCc1ccncc1C.I
InChIInChI=1S/C20H33N5O.HI/c1-3-22-20(24-13-10-18-9-12-21-16-17(18)2)23-11-7-15-25-14-6-4-5-8-19(25)26;/h9,12,16H,3-8,10-11,13-15H2,1-2H3,(H2,22,23,24);1H
InChIKeyDPBSSBWFFDWZKO-UHFFFAOYSA-N
MW487.43 g/mol
LogP2.90
Rot. Bonds8

About 1-ethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide

1-ethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide (PubChem CID 109402638) has the molecular formula C20H34IN5O and a molecular weight of 487.43 g/mol. Its IUPAC name is 1-ethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
PubChem CID109402638
Molecular FormulaC20H34IN5O
Molecular Weight487.43 g/mol
Exact Mass487.18
IUPAC Name1-ethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCN1CCCCCC1=O)NCCc1ccncc1C.I
InChIInChI=1S/C20H33N5O.HI/c1-3-22-20(24-13-10-18-9-12-21-16-17(18)2)23-11-7-15-25-14-6-4-5-8-19(25)26;/h9,12,16H,3-8,10-11,13-15H2,1-2H3,(H2,22,23,24);1H
InChIKeyDPBSSBWFFDWZKO-UHFFFAOYSA-N
XLogP2.90
TPSA69.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.43
LogP ≤ 52.90
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-[2-(2,4-dimethylphenyl)ethyl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111146996
1-ethyl-3-[2-(4-methylphenyl)ethyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine
CID 111601749
1-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]-3-(2-pyridin-3-yloxyethyl)guanidine
CID 111838631
1-[2-(2,5-difluorophenyl)ethyl]-3-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]guanidine
CID 111965729
1-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
CID 111348658
3-[[N-ethyl-N'-[3-(2-oxoazepan-1-yl)propyl]carbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111348313
1-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111348128
1-ethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine
CID 111348366
1-ethyl-3-[2-(N-methylanilino)ethyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
CID 111348113
2-(3-cyclopentylpropyl)-1-ethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
CID 109407164
1-ethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 109403344
1-[2-[cyclohexyl(methyl)amino]ethyl]-3-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
CID 111348291

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide (CID 109402638) is 1-ethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide is CCN/C(=N\CCCN1CCCCCC1=O)NCCc1ccncc1C.I.
What is the InChIKey of 1-ethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide?
The InChIKey is DPBSSBWFFDWZKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5O.HI/c1-3-22-20(24-13-10-18-9-12-21-16-17(18)2)23-11-7-15-25-14-6-4-5-8-19(25)26;/h9,12,16H,3-8,10-11,13-15H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 1-ethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide?
1-ethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 487.43 g/mol, XLogP of 2.90, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 109402638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).