1-ethyl-2-[(1-ethylpyrrolidin-3-yl)methyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide

C20H35IN4O2 — CID 109460975

IUPAC1-ethyl-2-[(1-ethylpyrrolidin-3-yl)methyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCN(CC)C1)Nc1cccc(OCCCOC)c1.I
InChIInChI=1S/C20H34N4O2.HI/c1-4-21-20(22-15-17-10-11-24(5-2)16-17)23-18-8-6-9-19(14-18)26-13-7-12-25-3;/h6,8-9,14,17H,4-5,7,10-13,15-16H2,1-3H3,(H2,21,22,23);1H
InChIKeyWWHCPQCSQDOJNN-UHFFFAOYSA-N
MW490.43 g/mol
LogP3.44
Rot. Bonds10

About 1-ethyl-2-[(1-ethylpyrrolidin-3-yl)methyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide

1-ethyl-2-[(1-ethylpyrrolidin-3-yl)methyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide (PubChem CID 109460975) has the molecular formula C20H35IN4O2 and a molecular weight of 490.43 g/mol. Its IUPAC name is 1-ethyl-2-[(1-ethylpyrrolidin-3-yl)methyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(1-ethylpyrrolidin-3-yl)methyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide
PubChem CID109460975
Molecular FormulaC20H35IN4O2
Molecular Weight490.43 g/mol
Exact Mass490.18
IUPAC Name1-ethyl-2-[(1-ethylpyrrolidin-3-yl)methyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCN(CC)C1)Nc1cccc(OCCCOC)c1.I
InChIInChI=1S/C20H34N4O2.HI/c1-4-21-20(22-15-17-10-11-24(5-2)16-17)23-18-8-6-9-19(14-18)26-13-7-12-25-3;/h6,8-9,14,17H,4-5,7,10-13,15-16H2,1-3H3,(H2,21,22,23);1H
InChIKeyWWHCPQCSQDOJNN-UHFFFAOYSA-N
XLogP3.44
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.43
LogP ≤ 53.44
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-cyclopropylpyrrolidin-3-yl)methyl]-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide
CID 109462515
1-ethyl-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine
CID 109462526
1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
CID 109461576
1-ethyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine
CID 109460638
1-[2-(1-ethylpiperidin-4-yl)ethyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide
CID 109462047
1,2-diethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine
CID 109461002
1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 109461673
1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-prop-2-enylguanidine;hydroiodide
CID 109460611
1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine
CID 109459912
1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 109461589
1-ethyl-2-[(1-hydroxycyclobutyl)methyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide
CID 109462193
1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-(3-methylsulfanylpropyl)guanidine;hydroiodide
CID 109460541

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(1-ethylpyrrolidin-3-yl)methyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(1-ethylpyrrolidin-3-yl)methyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide (CID 109460975) is 1-ethyl-2-[(1-ethylpyrrolidin-3-yl)methyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(1-ethylpyrrolidin-3-yl)methyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(1-ethylpyrrolidin-3-yl)methyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide is CCN/C(=N\CC1CCN(CC)C1)Nc1cccc(OCCCOC)c1.I.
What is the InChIKey of 1-ethyl-2-[(1-ethylpyrrolidin-3-yl)methyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide?
The InChIKey is WWHCPQCSQDOJNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O2.HI/c1-4-21-20(22-15-17-10-11-24(5-2)16-17)23-18-8-6-9-19(14-18)26-13-7-12-25-3;/h6,8-9,14,17H,4-5,7,10-13,15-16H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 1-ethyl-2-[(1-ethylpyrrolidin-3-yl)methyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide?
1-ethyl-2-[(1-ethylpyrrolidin-3-yl)methyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide has a molecular weight of 490.43 g/mol, XLogP of 3.44, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(1-ethylpyrrolidin-3-yl)methyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide is sourced from PubChem (CID 109460975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).