1-ethyl-3-heptan-2-yl-2-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide

C17H31IN4O — CID 111194747

IUPAC1-ethyl-3-heptan-2-yl-2-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide
SMILESCCCCCC(C)N/C(=N/Cc1cccnc1OC)NCC.I
InChIInChI=1S/C17H30N4O.HI/c1-5-7-8-10-14(3)21-17(18-6-2)20-13-15-11-9-12-19-16(15)22-4;/h9,11-12,14H,5-8,10,13H2,1-4H3,(H2,18,20,21);1H
InChIKeyIGFQITKHIKHYIZ-UHFFFAOYSA-N
MW434.37 g/mol
LogP3.73
Rot. Bonds9

About 1-ethyl-3-heptan-2-yl-2-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide

1-ethyl-3-heptan-2-yl-2-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide (PubChem CID 111194747) has the molecular formula C17H31IN4O and a molecular weight of 434.37 g/mol. Its IUPAC name is 1-ethyl-3-heptan-2-yl-2-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-heptan-2-yl-2-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide
PubChem CID111194747
Molecular FormulaC17H31IN4O
Molecular Weight434.37 g/mol
Exact Mass434.15
IUPAC Name1-ethyl-3-heptan-2-yl-2-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide
SMILESCCCCCC(C)N/C(=N/Cc1cccnc1OC)NCC.I
InChIInChI=1S/C17H30N4O.HI/c1-5-7-8-10-14(3)21-17(18-6-2)20-13-15-11-9-12-19-16(15)22-4;/h9,11-12,14H,5-8,10,13H2,1-4H3,(H2,18,20,21);1H
InChIKeyIGFQITKHIKHYIZ-UHFFFAOYSA-N
XLogP3.73
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.37
LogP ≤ 53.73
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-ethyl-3-heptan-2-yl-2-[(2-methoxy-3-pyridinyl)methyl]guanidine
CID 111194748
1-butyl-3-ethyl-2-[(2-methoxy-3-pyridinyl)methyl]guanidine
CID 111151098
1-[(2-methoxy-3-pyridinyl)methyl]-2-methyl-3-octan-2-ylguanidine;hydroiodide
CID 111212928
1-ethyl-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-(5-methylhexan-2-yl)guanidine;hydroiodide
CID 111204299
1-ethyl-3-propan-2-yl-2-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111124552
1-ethyl-3-heptan-2-yl-2-(pyridin-2-ylmethyl)guanidine
CID 111195830
1-(cyclopropylmethyl)-3-ethyl-2-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111870756
2-[(2-butoxy-3-pyridinyl)methyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide
CID 110939813
1-ethyl-3-propan-2-yl-2-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]guanidine
CID 111125911
2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-(5-methylhexan-2-yl)guanidine
CID 111203378
1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111170484
2-[(2-butoxy-3-pyridinyl)methyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide
CID 111850233

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-heptan-2-yl-2-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-heptan-2-yl-2-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide (CID 111194747) is 1-ethyl-3-heptan-2-yl-2-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-heptan-2-yl-2-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-heptan-2-yl-2-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide is CCCCCC(C)N/C(=N/Cc1cccnc1OC)NCC.I.
What is the InChIKey of 1-ethyl-3-heptan-2-yl-2-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide?
The InChIKey is IGFQITKHIKHYIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O.HI/c1-5-7-8-10-14(3)21-17(18-6-2)20-13-15-11-9-12-19-16(15)22-4;/h9,11-12,14H,5-8,10,13H2,1-4H3,(H2,18,20,21);1H.
What are the key properties of 1-ethyl-3-heptan-2-yl-2-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide?
1-ethyl-3-heptan-2-yl-2-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide has a molecular weight of 434.37 g/mol, XLogP of 3.73, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-heptan-2-yl-2-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111194747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).