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

C22H38IN3O3 — CID 111693731

IUPAC1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[[1-(2-methoxyphenyl)cyclopropyl]methyl]guanidine;hydroiodide
SMILESCCCCOCCOCCN/C(=N/CC1(c2ccccc2OC)CC1)NCC.I
InChIInChI=1S/C22H37N3O3.HI/c1-4-6-14-27-16-17-28-15-13-24-21(23-5-2)25-18-22(11-12-22)19-9-7-8-10-20(19)26-3;/h7-10H,4-6,11-18H2,1-3H3,(H2,23,24,25);1H
InChIKeyIFNPZJFMEFPLPX-UHFFFAOYSA-N
MW519.47 g/mol
LogP3.73
Rot. Bonds14

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

1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[[1-(2-methoxyphenyl)cyclopropyl]methyl]guanidine;hydroiodide (PubChem CID 111693731) has the molecular formula C22H38IN3O3 and a molecular weight of 519.47 g/mol. Its IUPAC name is 1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[[1-(2-methoxyphenyl)cyclopropyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[[1-(2-methoxyphenyl)cyclopropyl]methyl]guanidine;hydroiodide
PubChem CID111693731
Molecular FormulaC22H38IN3O3
Molecular Weight519.47 g/mol
Exact Mass519.20
IUPAC Name1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[[1-(2-methoxyphenyl)cyclopropyl]methyl]guanidine;hydroiodide
SMILESCCCCOCCOCCN/C(=N/CC1(c2ccccc2OC)CC1)NCC.I
InChIInChI=1S/C22H37N3O3.HI/c1-4-6-14-27-16-17-28-15-13-24-21(23-5-2)25-18-22(11-12-22)19-9-7-8-10-20(19)26-3;/h7-10H,4-6,11-18H2,1-3H3,(H2,23,24,25);1H
InChIKeyIFNPZJFMEFPLPX-UHFFFAOYSA-N
XLogP3.73
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.47
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

1-ethyl-2-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-3-(3-methoxypropyl)guanidine;hydroiodide
CID 110975350
1-ethyl-3-(2-methoxyethyl)-2-[[1-(2-methoxyphenyl)cyclopentyl]methyl]guanidine
CID 110939240
1-(cyclopropylmethyl)-3-ethyl-2-[[1-(2-methoxyphenyl)cyclopropyl]methyl]guanidine;hydroiodide
CID 111868399
2-[[1-(2-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide
CID 111649969
1-ethyl-3-(2-methoxyethyl)-2-[[1-(2-methylphenyl)cyclopropyl]methyl]guanidine;hydroiodide
CID 110941791
1-ethyl-2-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111614566
1-ethyl-2-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-3-prop-2-ynylguanidine
CID 111849179
2-(2-butoxyethyl)-1-ethyl-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111339946
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[1-(2-methoxyphenyl)cyclopropyl]methyl]guanidine;hydroiodide
CID 111143673
1-(2-butoxyethyl)-2-[(2,4-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111878602
1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide
CID 111405340
1-ethyl-2-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111407022

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[[1-(2-methoxyphenyl)cyclopropyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[[1-(2-methoxyphenyl)cyclopropyl]methyl]guanidine;hydroiodide (CID 111693731) is 1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[[1-(2-methoxyphenyl)cyclopropyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[[1-(2-methoxyphenyl)cyclopropyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[[1-(2-methoxyphenyl)cyclopropyl]methyl]guanidine;hydroiodide is CCCCOCCOCCN/C(=N/CC1(c2ccccc2OC)CC1)NCC.I.
What is the InChIKey of 1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[[1-(2-methoxyphenyl)cyclopropyl]methyl]guanidine;hydroiodide?
The InChIKey is IFNPZJFMEFPLPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N3O3.HI/c1-4-6-14-27-16-17-28-15-13-24-21(23-5-2)25-18-22(11-12-22)19-9-7-8-10-20(19)26-3;/h7-10H,4-6,11-18H2,1-3H3,(H2,23,24,25);1H.
What are the key properties of 1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[[1-(2-methoxyphenyl)cyclopropyl]methyl]guanidine;hydroiodide?
1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[[1-(2-methoxyphenyl)cyclopropyl]methyl]guanidine;hydroiodide has a molecular weight of 519.47 g/mol, XLogP of 3.73, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[[1-(2-methoxyphenyl)cyclopropyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111693731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).