1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide

C19H31IN4O2 — CID 111797921

IUPAC1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCOCCOC)NCc1ccc(N2CC=CC2)cc1.I
InChIInChI=1S/C19H30N4O2.HI/c1-20-19(21-10-5-13-25-15-14-24-2)22-16-17-6-8-18(9-7-17)23-11-3-4-12-23;/h3-4,6-9H,5,10-16H2,1-2H3,(H2,20,21,22);1H
InChIKeyDBPSVYFCAZGLDT-UHFFFAOYSA-N
MW474.39 g/mol
LogP2.40
Rot. Bonds10

About 1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide

1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide (PubChem CID 111797921) has the molecular formula C19H31IN4O2 and a molecular weight of 474.39 g/mol. Its IUPAC name is 1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
PubChem CID111797921
Molecular FormulaC19H31IN4O2
Molecular Weight474.39 g/mol
Exact Mass474.15
IUPAC Name1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCOCCOC)NCc1ccc(N2CC=CC2)cc1.I
InChIInChI=1S/C19H30N4O2.HI/c1-20-19(21-10-5-13-25-15-14-24-2)22-16-17-6-8-18(9-7-17)23-11-3-4-12-23;/h3-4,6-9H,5,10-16H2,1-2H3,(H2,20,21,22);1H
InChIKeyDBPSVYFCAZGLDT-UHFFFAOYSA-N
XLogP2.40
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.39
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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-(3-cyclohexyloxypropyl)-3-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111797659
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[(4-phenoxyphenyl)methyl]guanidine;hydroiodide
CID 111406236
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111404866
1-[(4-fluorophenyl)methyl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine;hydroiodide
CID 111231480
1-(3-butoxypropyl)-3-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methylguanidine
CID 111773994
1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-(2-phenoxyethyl)guanidine
CID 111791302
1-benzyl-3-[2-(2-methoxyethoxy)ethyl]-2-methylguanidine;hydroiodide
CID 110952649
N,N-diethyl-4-[[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111406922
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111404330
1-[(3-bromophenyl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111404890
1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111411755
1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine
CID 111792781

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide (CID 111797921) is 1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCCOCCOC)NCc1ccc(N2CC=CC2)cc1.I.
What is the InChIKey of 1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide?
The InChIKey is DBPSVYFCAZGLDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O2.HI/c1-20-19(21-10-5-13-25-15-14-24-2)22-16-17-6-8-18(9-7-17)23-11-3-4-12-23;/h3-4,6-9H,5,10-16H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide?
1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide has a molecular weight of 474.39 g/mol, XLogP of 2.40, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111797921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).