1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide

C21H37IN4O2 — CID 109461673

IUPAC1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCCN1CCCC1)Nc1cccc(OCCCOC)c1.I
InChIInChI=1S/C21H36N4O2.HI/c1-3-22-21(23-12-4-5-13-25-14-6-7-15-25)24-19-10-8-11-20(18-19)27-17-9-16-26-2;/h8,10-11,18H,3-7,9,12-17H2,1-2H3,(H2,22,23,24);1H
InChIKeyNACGCHGVZGMUBV-UHFFFAOYSA-N
MW504.46 g/mol
LogP3.97
Rot. Bonds12

About 1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide

1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide (PubChem CID 109461673) has the molecular formula C21H37IN4O2 and a molecular weight of 504.46 g/mol. Its IUPAC name is 1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
PubChem CID109461673
Molecular FormulaC21H37IN4O2
Molecular Weight504.46 g/mol
Exact Mass504.20
IUPAC Name1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCCN1CCCC1)Nc1cccc(OCCCOC)c1.I
InChIInChI=1S/C21H36N4O2.HI/c1-3-22-21(23-12-4-5-13-25-14-6-7-15-25)24-19-10-8-11-20(18-19)27-17-9-16-26-2;/h8,10-11,18H,3-7,9,12-17H2,1-2H3,(H2,22,23,24);1H
InChIKeyNACGCHGVZGMUBV-UHFFFAOYSA-N
XLogP3.97
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.46
LogP ≤ 53.97
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-[3-(4-hydroxypiperidin-1-yl)propyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine
CID 109460638
N-[3-[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]propyl]cyclobutanecarboxamide;hydroiodide
CID 109460119
1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-(3-methylsulfanylpropyl)guanidine;hydroiodide
CID 109460541
1,2-diethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine
CID 109461002
1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide
CID 109461921
N,N-diethyl-3-[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]propanamide;hydroiodide
CID 109461985
1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 109460219
2-[2-(tert-butylamino)ethyl]-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide
CID 109460131
2-[3-(benzimidazol-1-yl)propyl]-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide
CID 109460967
tert-butyl N-[2-[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]ethyl]carbamate;hydroiodide
CID 109462219
1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 109460915
N-cyclohexyl-3-[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]propanamide
CID 109462226

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide (CID 109461673) is 1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide is CCN/C(=N\CCCCN1CCCC1)Nc1cccc(OCCCOC)c1.I.
What is the InChIKey of 1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide?
The InChIKey is NACGCHGVZGMUBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O2.HI/c1-3-22-21(23-12-4-5-13-25-14-6-7-15-25)24-19-10-8-11-20(18-19)27-17-9-16-26-2;/h8,10-11,18H,3-7,9,12-17H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide?
1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide has a molecular weight of 504.46 g/mol, XLogP of 3.97, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide is sourced from PubChem (CID 109461673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).