1-ethyl-2-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide

C17H28IN3O2 — CID 111965714

IUPAC1-ethyl-2-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1(CO)CC1)NCCc1ccccc1OC.I
InChIInChI=1S/C17H27N3O2.HI/c1-3-18-16(20-12-17(13-21)9-10-17)19-11-8-14-6-4-5-7-15(14)22-2;/h4-7,21H,3,8-13H2,1-2H3,(H2,18,19,20);1H
InChIKeyGEVNYXXQLMTIMF-UHFFFAOYSA-N
MW433.33 g/mol
LogP2.18
Rot. Bonds8

About 1-ethyl-2-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide

1-ethyl-2-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide (PubChem CID 111965714) has the molecular formula C17H28IN3O2 and a molecular weight of 433.33 g/mol. Its IUPAC name is 1-ethyl-2-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide
PubChem CID111965714
Molecular FormulaC17H28IN3O2
Molecular Weight433.33 g/mol
Exact Mass433.12
IUPAC Name1-ethyl-2-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1(CO)CC1)NCCc1ccccc1OC.I
InChIInChI=1S/C17H27N3O2.HI/c1-3-18-16(20-12-17(13-21)9-10-17)19-11-8-14-6-4-5-7-15(14)22-2;/h4-7,21H,3,8-13H2,1-2H3,(H2,18,19,20);1H
InChIKeyGEVNYXXQLMTIMF-UHFFFAOYSA-N
XLogP2.18
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.33
LogP ≤ 52.18
H-Bond Donors ≤ 53
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'}

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Related Compounds

1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111340914
2-[[4-(dimethylamino)oxan-4-yl]methyl]-1-ethyl-3-[2-(2-methoxyphenyl)ethyl]guanidine
CID 111785259
1-ethyl-2-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111965544
1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine
CID 111830715
1,3-diethyl-2-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 110913747
1-ethyl-2-(2-hydroxy-3-phenylpropyl)-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111339920
2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111716535
2-(2-butoxyethyl)-1-ethyl-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111339946
1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111260214
1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-(2-phenylmethoxyethyl)guanidine
CID 111964913
1,3-diethyl-2-[2-(2-methoxyphenyl)ethyl]guanidine
CID 110913748
1-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine;hydroiodide
CID 109476845

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide (CID 111965714) is 1-ethyl-2-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide is CCN/C(=N\CC1(CO)CC1)NCCc1ccccc1OC.I.
What is the InChIKey of 1-ethyl-2-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide?
The InChIKey is GEVNYXXQLMTIMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2.HI/c1-3-18-16(20-12-17(13-21)9-10-17)19-11-8-14-6-4-5-7-15(14)22-2;/h4-7,21H,3,8-13H2,1-2H3,(H2,18,19,20);1H.
What are the key properties of 1-ethyl-2-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide?
1-ethyl-2-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 433.33 g/mol, XLogP of 2.18, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111965714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).