1-ethyl-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-3-prop-2-enylguanidine;hydroiodide

C17H24IN3O2 — CID 110982132

IUPAC1-ethyl-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-3-prop-2-enylguanidine;hydroiodide
SMILESC#CCOc1cc(C/N=C(\NCC)NCC=C)ccc1OC.I
InChIInChI=1S/C17H23N3O2.HI/c1-5-10-19-17(18-7-3)20-13-14-8-9-15(21-4)16(12-14)22-11-6-2;/h2,5,8-9,12H,1,7,10-11,13H2,3-4H3,(H2,18,19,20);1H
InChIKeyNZNVUNJONKIOLC-UHFFFAOYSA-N
MW429.30 g/mol
LogP2.57
Rot. Bonds8

About 1-ethyl-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-3-prop-2-enylguanidine;hydroiodide

1-ethyl-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-3-prop-2-enylguanidine;hydroiodide (PubChem CID 110982132) has the molecular formula C17H24IN3O2 and a molecular weight of 429.30 g/mol. Its IUPAC name is 1-ethyl-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-3-prop-2-enylguanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-3-prop-2-enylguanidine;hydroiodide
PubChem CID110982132
Molecular FormulaC17H24IN3O2
Molecular Weight429.30 g/mol
Exact Mass429.09
IUPAC Name1-ethyl-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-3-prop-2-enylguanidine;hydroiodide
SMILESC#CCOc1cc(C/N=C(\NCC)NCC=C)ccc1OC.I
InChIInChI=1S/C17H23N3O2.HI/c1-5-10-19-17(18-7-3)20-13-14-8-9-15(21-4)16(12-14)22-11-6-2;/h2,5,8-9,12H,1,7,10-11,13H2,3-4H3,(H2,18,19,20);1H
InChIKeyNZNVUNJONKIOLC-UHFFFAOYSA-N
XLogP2.57
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.30
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-[(3-methoxy-4-propoxyphenyl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110979662
1-ethyl-3-(2-methoxy-2-methylpropyl)-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]guanidine
CID 111607753
1-ethyl-3-[(2-fluorophenyl)methyl]-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]guanidine
CID 111266959
4-[[[N-ethyl-N'-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111873413
1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]guanidine;hydroiodide
CID 111665101
2-[(3-ethoxy-4-methoxyphenyl)methyl]-1,3-diethylguanidine
CID 111335902
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]guanidine
CID 111280899
1-ethyl-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111932391
1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethyl-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]guanidine;hydroiodide
CID 111661868
2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 111202939
1-ethyl-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111909156
2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-1-phenylguanidine;hydroiodide
CID 110930508

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-3-prop-2-enylguanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-3-prop-2-enylguanidine;hydroiodide (CID 110982132) is 1-ethyl-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-3-prop-2-enylguanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-3-prop-2-enylguanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-3-prop-2-enylguanidine;hydroiodide is C#CCOc1cc(C/N=C(\NCC)NCC=C)ccc1OC.I.
What is the InChIKey of 1-ethyl-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-3-prop-2-enylguanidine;hydroiodide?
The InChIKey is NZNVUNJONKIOLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2.HI/c1-5-10-19-17(18-7-3)20-13-14-8-9-15(21-4)16(12-14)22-11-6-2;/h2,5,8-9,12H,1,7,10-11,13H2,3-4H3,(H2,18,19,20);1H.
What are the key properties of 1-ethyl-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-3-prop-2-enylguanidine;hydroiodide?
1-ethyl-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-3-prop-2-enylguanidine;hydroiodide has a molecular weight of 429.30 g/mol, XLogP of 2.57, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-3-prop-2-enylguanidine;hydroiodide is sourced from PubChem (CID 110982132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).