1-ethyl-3-prop-2-ynyl-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide

C16H24IN3O3 — CID 111368116

IUPAC1-ethyl-3-prop-2-ynyl-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
SMILESC#CCN/C(=N/Cc1cc(OC)c(OC)cc1OC)NCC.I
InChIInChI=1S/C16H23N3O3.HI/c1-6-8-18-16(17-7-2)19-11-12-9-14(21-4)15(22-5)10-13(12)20-3;/h1,9-10H,7-8,11H2,2-5H3,(H2,17,18,19);1H
InChIKeyKAWUSNJCNVALQR-UHFFFAOYSA-N
MW433.29 g/mol
LogP2.02
Rot. Bonds7

About 1-ethyl-3-prop-2-ynyl-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide

1-ethyl-3-prop-2-ynyl-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111368116) has the molecular formula C16H24IN3O3 and a molecular weight of 433.29 g/mol. Its IUPAC name is 1-ethyl-3-prop-2-ynyl-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-prop-2-ynyl-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111368116
Molecular FormulaC16H24IN3O3
Molecular Weight433.29 g/mol
Exact Mass433.09
IUPAC Name1-ethyl-3-prop-2-ynyl-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
SMILESC#CCN/C(=N/Cc1cc(OC)c(OC)cc1OC)NCC.I
InChIInChI=1S/C16H23N3O3.HI/c1-6-8-18-16(17-7-2)19-11-12-9-14(21-4)15(22-5)10-13(12)20-3;/h1,9-10H,7-8,11H2,2-5H3,(H2,17,18,19);1H
InChIKeyKAWUSNJCNVALQR-UHFFFAOYSA-N
XLogP2.02
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.29
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-pentyl-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111129188
1-(cyclopropylmethyl)-3-ethyl-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111368242
1-[2-(2-chlorophenyl)ethyl]-3-ethyl-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111368310
1-ethyl-3-[(2-methoxyphenyl)methyl]-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine
CID 111217533
2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide
CID 111849859
1-ethyl-3-(4-methylsulfanylbutyl)-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine
CID 111627858
1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine
CID 111368129
1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111529862
1-ethyl-3-(1-methoxypropan-2-yl)-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine
CID 111237091
1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine
CID 111368183
1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine
CID 109416934
1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine
CID 111691778

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-prop-2-ynyl-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-prop-2-ynyl-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide (CID 111368116) is 1-ethyl-3-prop-2-ynyl-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-prop-2-ynyl-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-prop-2-ynyl-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide is C#CCN/C(=N/Cc1cc(OC)c(OC)cc1OC)NCC.I.
What is the InChIKey of 1-ethyl-3-prop-2-ynyl-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is KAWUSNJCNVALQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O3.HI/c1-6-8-18-16(17-7-2)19-11-12-9-14(21-4)15(22-5)10-13(12)20-3;/h1,9-10H,7-8,11H2,2-5H3,(H2,17,18,19);1H.
What are the key properties of 1-ethyl-3-prop-2-ynyl-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
1-ethyl-3-prop-2-ynyl-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 433.29 g/mol, XLogP of 2.02, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-prop-2-ynyl-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111368116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).