2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-(3-ethoxypropyl)guanidine;hydroiodide

C17H27IN4O — CID 111816229

IUPAC2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-(3-ethoxypropyl)guanidine;hydroiodide
SMILESCCOCCCN/C(N)=N/Cc1cccc(N2CC=CC2)c1.I
InChIInChI=1S/C17H26N4O.HI/c1-2-22-12-6-9-19-17(18)20-14-15-7-5-8-16(13-15)21-10-3-4-11-21;/h3-5,7-8,13H,2,6,9-12,14H2,1H3,(H3,18,19,20);1H
InChIKeyCLNSEOQJCAQGFS-UHFFFAOYSA-N
MW430.33 g/mol
LogP2.51
Rot. Bonds8

About 2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-(3-ethoxypropyl)guanidine;hydroiodide

2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-(3-ethoxypropyl)guanidine;hydroiodide (PubChem CID 111816229) has the molecular formula C17H27IN4O and a molecular weight of 430.33 g/mol. Its IUPAC name is 2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-(3-ethoxypropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-(3-ethoxypropyl)guanidine;hydroiodide
PubChem CID111816229
Molecular FormulaC17H27IN4O
Molecular Weight430.33 g/mol
Exact Mass430.12
IUPAC Name2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-(3-ethoxypropyl)guanidine;hydroiodide
SMILESCCOCCCN/C(N)=N/Cc1cccc(N2CC=CC2)c1.I
InChIInChI=1S/C17H26N4O.HI/c1-2-22-12-6-9-19-17(18)20-14-15-7-5-8-16(13-15)21-10-3-4-11-21;/h3-5,7-8,13H,2,6,9-12,14H2,1H3,(H3,18,19,20);1H
InChIKeyCLNSEOQJCAQGFS-UHFFFAOYSA-N
XLogP2.51
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.33
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[(3-bromophenyl)methyl]-1-(3-ethoxypropyl)guanidine;hydroiodide
CID 75364738
2-[(3-bromophenyl)methyl]-1-(3-ethoxypropyl)guanidine
CID 75364739
2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111816249
1-(3-ethoxypropyl)-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111051520
N-[3-[[[amino-(3-ethoxypropylamino)methylidene]amino]methyl]phenyl]cyclopentanecarboxamide
CID 111075161
1-tert-butyl-2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]guanidine
CID 111816320
1-(3-ethoxypropyl)-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 111025700
1-(3-ethoxypropyl)-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111041409
1-(3-ethoxypropyl)-2-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine
CID 111084185
1-(3-ethoxypropyl)-2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111053394
2-[(3-chloro-4-fluorophenyl)methyl]-1-(3-ethoxypropyl)guanidine;hydroiodide
CID 111045687
1-(3-ethoxypropyl)-2-[(4-methoxy-3-methylphenyl)methyl]guanidine;hydroiodide
CID 111095723

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-(3-ethoxypropyl)guanidine;hydroiodide?
The IUPAC name of 2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-(3-ethoxypropyl)guanidine;hydroiodide (CID 111816229) is 2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-(3-ethoxypropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-(3-ethoxypropyl)guanidine;hydroiodide?
The canonical SMILES for 2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-(3-ethoxypropyl)guanidine;hydroiodide is CCOCCCN/C(N)=N/Cc1cccc(N2CC=CC2)c1.I.
What is the InChIKey of 2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-(3-ethoxypropyl)guanidine;hydroiodide?
The InChIKey is CLNSEOQJCAQGFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O.HI/c1-2-22-12-6-9-19-17(18)20-14-15-7-5-8-16(13-15)21-10-3-4-11-21;/h3-5,7-8,13H,2,6,9-12,14H2,1H3,(H3,18,19,20);1H.
What are the key properties of 2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-(3-ethoxypropyl)guanidine;hydroiodide?
2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-(3-ethoxypropyl)guanidine;hydroiodide has a molecular weight of 430.33 g/mol, XLogP of 2.51, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-(3-ethoxypropyl)guanidine;hydroiodide is sourced from PubChem (CID 111816229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).