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

C17H28IN3O3 — CID 111368242

IUPAC1-(cyclopropylmethyl)-3-ethyl-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(OC)c(OC)cc1OC)NCC1CC1.I
InChIInChI=1S/C17H27N3O3.HI/c1-5-18-17(19-10-12-6-7-12)20-11-13-8-15(22-3)16(23-4)9-14(13)21-2;/h8-9,12H,5-7,10-11H2,1-4H3,(H2,18,19,20);1H
InChIKeyKNYZQTJROCTYDL-UHFFFAOYSA-N
MW449.33 g/mol
LogP2.80
Rot. Bonds8

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

1-(cyclopropylmethyl)-3-ethyl-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111368242) has the molecular formula C17H28IN3O3 and a molecular weight of 449.33 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-3-ethyl-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-3-ethyl-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111368242
Molecular FormulaC17H28IN3O3
Molecular Weight449.33 g/mol
Exact Mass449.12
IUPAC Name1-(cyclopropylmethyl)-3-ethyl-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(OC)c(OC)cc1OC)NCC1CC1.I
InChIInChI=1S/C17H27N3O3.HI/c1-5-18-17(19-10-12-6-7-12)20-11-13-8-15(22-3)16(23-4)9-14(13)21-2;/h8-9,12H,5-7,10-11H2,1-4H3,(H2,18,19,20);1H
InChIKeyKNYZQTJROCTYDL-UHFFFAOYSA-N
XLogP2.80
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.33
LogP ≤ 52.80
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'}

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Related Compounds

1-ethyl-3-prop-2-ynyl-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111368116
1-ethyl-3-pentyl-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111129188
1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111529862
1-(3-cyclohexyloxypropyl)-3-ethyl-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine
CID 111368355
1-ethyl-3-[(2-methoxyphenyl)methyl]-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine
CID 111217533
1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine
CID 111368183
1-(cyclopropylmethyl)-3-ethyl-2-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111359910
1-(cyclopropylmethyl)-3-ethyl-2-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111870756
1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine
CID 109416934
1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111368280
2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-[3-(cyclopropylmethoxy)propyl]-3-ethylguanidine;hydroiodide
CID 111391270
1-ethyl-3-(4-methylsulfanylbutyl)-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine
CID 111627858

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-3-ethyl-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(cyclopropylmethyl)-3-ethyl-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide (CID 111368242) is 1-(cyclopropylmethyl)-3-ethyl-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(cyclopropylmethyl)-3-ethyl-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(cyclopropylmethyl)-3-ethyl-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cc(OC)c(OC)cc1OC)NCC1CC1.I.
What is the InChIKey of 1-(cyclopropylmethyl)-3-ethyl-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is KNYZQTJROCTYDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O3.HI/c1-5-18-17(19-10-12-6-7-12)20-11-13-8-15(22-3)16(23-4)9-14(13)21-2;/h8-9,12H,5-7,10-11H2,1-4H3,(H2,18,19,20);1H.
What are the key properties of 1-(cyclopropylmethyl)-3-ethyl-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
1-(cyclopropylmethyl)-3-ethyl-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 449.33 g/mol, XLogP of 2.80, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-3-ethyl-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111368242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).