2-[[1-[(dimethylamino)methyl]cyclopentyl]methyl]-1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide

C21H39IN4O2 — CID 110052167

IUPAC2-[[1-[(dimethylamino)methyl]cyclopentyl]methyl]-1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
SMILESCCOCCCN/C(=N\CC1(CN(C)C)CCCC1)NCCc1ccco1.I
InChIInChI=1S/C21H38N4O2.HI/c1-4-26-15-8-13-22-20(23-14-10-19-9-7-16-27-19)24-17-21(18-25(2)3)11-5-6-12-21;/h7,9,16H,4-6,8,10-15,17-18H2,1-3H3,(H2,22,23,24);1H
InChIKeyFYTDTVDQTXZLFW-UHFFFAOYSA-N
MW506.47 g/mol
LogP3.52
Rot. Bonds12

About 2-[[1-[(dimethylamino)methyl]cyclopentyl]methyl]-1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide

2-[[1-[(dimethylamino)methyl]cyclopentyl]methyl]-1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide (PubChem CID 110052167) has the molecular formula C21H39IN4O2 and a molecular weight of 506.47 g/mol. Its IUPAC name is 2-[[1-[(dimethylamino)methyl]cyclopentyl]methyl]-1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[1-[(dimethylamino)methyl]cyclopentyl]methyl]-1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
PubChem CID110052167
Molecular FormulaC21H39IN4O2
Molecular Weight506.47 g/mol
Exact Mass506.21
IUPAC Name2-[[1-[(dimethylamino)methyl]cyclopentyl]methyl]-1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
SMILESCCOCCCN/C(=N\CC1(CN(C)C)CCCC1)NCCc1ccco1.I
InChIInChI=1S/C21H38N4O2.HI/c1-4-26-15-8-13-22-20(23-14-10-19-9-7-16-27-19)24-17-21(18-25(2)3)11-5-6-12-21;/h7,9,16H,4-6,8,10-15,17-18H2,1-3H3,(H2,22,23,24);1H
InChIKeyFYTDTVDQTXZLFW-UHFFFAOYSA-N
XLogP3.52
TPSA62.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.47
LogP ≤ 53.52
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

2-[[1-[(dimethylamino)methyl]cyclopentyl]methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methylsulfanylethyl)guanidine
CID 110052852
1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[(2-hydroxy-1-methylcyclohexyl)methyl]guanidine;hydroiodide
CID 111789947
2-[[1-[(dimethylamino)methyl]cyclopentyl]methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 110053215
1-[2-(furan-2-yl)ethyl]-2-[[1-(2-methoxyethyl)cyclopentyl]methyl]-3-propylguanidine
CID 110050452
1-butyl-3-[2-(furan-2-yl)ethyl]-2-[[1-(2-methoxyethyl)cyclopropyl]methyl]guanidine
CID 110050848
1-[2-(furan-2-yl)ethyl]-2-[[1-(2-methoxyethyl)cyclobutyl]methyl]-3-propylguanidine
CID 110050468
1-butyl-2-(4-ethoxybutyl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 111354955
1-[2-(furan-2-yl)ethyl]-2-[[1-(2-methoxyethyl)cyclopentyl]methyl]-3-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 110050811
1-[2-(furan-2-yl)ethyl]-2-[[1-(2-methoxyethyl)cyclobutyl]methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110051179
1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111008470
1-[2-(furan-2-yl)ethyl]-2-[[1-(2-methoxyethyl)cyclobutyl]methyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 110052621
2-(3-ethoxypropyl)-1-[2-(furan-2-yl)ethyl]-3-(4-methoxybutyl)guanidine;hydroiodide
CID 111355367

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(dimethylamino)methyl]cyclopentyl]methyl]-1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-[[1-[(dimethylamino)methyl]cyclopentyl]methyl]-1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide (CID 110052167) is 2-[[1-[(dimethylamino)methyl]cyclopentyl]methyl]-1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[[1-[(dimethylamino)methyl]cyclopentyl]methyl]-1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-[[1-[(dimethylamino)methyl]cyclopentyl]methyl]-1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide is CCOCCCN/C(=N\CC1(CN(C)C)CCCC1)NCCc1ccco1.I.
What is the InChIKey of 2-[[1-[(dimethylamino)methyl]cyclopentyl]methyl]-1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide?
The InChIKey is FYTDTVDQTXZLFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N4O2.HI/c1-4-26-15-8-13-22-20(23-14-10-19-9-7-16-27-19)24-17-21(18-25(2)3)11-5-6-12-21;/h7,9,16H,4-6,8,10-15,17-18H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 2-[[1-[(dimethylamino)methyl]cyclopentyl]methyl]-1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide?
2-[[1-[(dimethylamino)methyl]cyclopentyl]methyl]-1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide has a molecular weight of 506.47 g/mol, XLogP of 3.52, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(dimethylamino)methyl]cyclopentyl]methyl]-1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 110052167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).