3-ethyl-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide

C18H31IN4O — CID 109498913

IUPAC3-ethyl-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide
SMILESC=CCCCN(C)/C(=N/Cc1ncc(C)c(OC)c1C)NCC.I
InChIInChI=1S/C18H30N4O.HI/c1-7-9-10-11-22(5)18(19-8-2)21-13-16-15(4)17(23-6)14(3)12-20-16;/h7,12H,1,8-11,13H2,2-6H3,(H,19,21);1H
InChIKeyBOZDLLITIMOZPK-UHFFFAOYSA-N
MW446.38 g/mol
LogP3.69
Rot. Bonds8

About 3-ethyl-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide

3-ethyl-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide (PubChem CID 109498913) has the molecular formula C18H31IN4O and a molecular weight of 446.38 g/mol. Its IUPAC name is 3-ethyl-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide.

Molecular Properties

Compound Name3-ethyl-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide
PubChem CID109498913
Molecular FormulaC18H31IN4O
Molecular Weight446.38 g/mol
Exact Mass446.15
IUPAC Name3-ethyl-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide
SMILESC=CCCCN(C)/C(=N/Cc1ncc(C)c(OC)c1C)NCC.I
InChIInChI=1S/C18H30N4O.HI/c1-7-9-10-11-22(5)18(19-8-2)21-13-16-15(4)17(23-6)14(3)12-20-16;/h7,12H,1,8-11,13H2,2-6H3,(H,19,21);1H
InChIKeyBOZDLLITIMOZPK-UHFFFAOYSA-N
XLogP3.69
TPSA49.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.38
LogP ≤ 53.69
H-Bond Donors ≤ 51
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-ethyl-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109424864
3-ethyl-1-hept-6-enyl-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-1-methylguanidine;hydroiodide
CID 109483998
3-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]-1-methyl-1-pent-4-enylguanidine
CID 109499082
3-ethyl-1-hept-6-enyl-1-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 109483402
3-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109496955
2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1,1,3,3-tetramethylguanidine;hydroiodide
CID 111087496
3-ethyl-1-methyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-pent-4-enylguanidine;hydroiodide
CID 109496809
2-[[N-ethyl-N'-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111365894
2-[[4-(dimethylamino)phenyl]methyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109499027
3-ethyl-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1-methyl-1-pent-4-enylguanidine
CID 109496866
2-[(2,5-dimethylfuran-3-yl)methyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109498267
1-ethyl-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3-propylguanidine
CID 111225861

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide?
The IUPAC name of 3-ethyl-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide (CID 109498913) is 3-ethyl-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide.
What is the SMILES notation for 3-ethyl-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide?
The canonical SMILES for 3-ethyl-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide is C=CCCCN(C)/C(=N/Cc1ncc(C)c(OC)c1C)NCC.I.
What is the InChIKey of 3-ethyl-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide?
The InChIKey is BOZDLLITIMOZPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O.HI/c1-7-9-10-11-22(5)18(19-8-2)21-13-16-15(4)17(23-6)14(3)12-20-16;/h7,12H,1,8-11,13H2,2-6H3,(H,19,21);1H.
What are the key properties of 3-ethyl-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide?
3-ethyl-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide has a molecular weight of 446.38 g/mol, XLogP of 3.69, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide is sourced from PubChem (CID 109498913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).