2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide

C17H25IN4 — CID 111790766

IUPAC2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N/Cc1ccc(N2CC=CC2)cc1)NCC.I
InChIInChI=1S/C17H24N4.HI/c1-3-11-19-17(18-4-2)20-14-15-7-9-16(10-8-15)21-12-5-6-13-21;/h3,5-10H,1,4,11-14H2,2H3,(H2,18,19,20);1H
InChIKeyVYXXNCPPPZUBDC-UHFFFAOYSA-N
MW412.32 g/mol
LogP2.92
Rot. Bonds6

About 2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide

2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide (PubChem CID 111790766) has the molecular formula C17H25IN4 and a molecular weight of 412.32 g/mol. Its IUPAC name is 2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide
PubChem CID111790766
Molecular FormulaC17H25IN4
Molecular Weight412.32 g/mol
Exact Mass412.11
IUPAC Name2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N/Cc1ccc(N2CC=CC2)cc1)NCC.I
InChIInChI=1S/C17H24N4.HI/c1-3-11-19-17(18-4-2)20-14-15-7-9-16(10-8-15)21-12-5-6-13-21;/h3,5-10H,1,4,11-14H2,2H3,(H2,18,19,20);1H
InChIKeyVYXXNCPPPZUBDC-UHFFFAOYSA-N
XLogP2.92
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.32
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', '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-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1,3-diethylguanidine
CID 111456453
1-ethyl-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110982582
2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-propan-2-ylguanidine;hydroiodide
CID 111791998
2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide
CID 109417621
2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine;hydroiodide
CID 109477457
1-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110982056
1-ethyl-2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-3-prop-2-enylguanidine
CID 110979966
1-ethyl-3-prop-2-enyl-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
CID 110980901
1,3-diethyl-2-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111109746
1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110980003
1-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-prop-2-enylguanidine
CID 110982547
2-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide
CID 111581060

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide?
The IUPAC name of 2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide (CID 111790766) is 2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide.
What is the SMILES notation for 2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide?
The canonical SMILES for 2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide is C=CCN/C(=N/Cc1ccc(N2CC=CC2)cc1)NCC.I.
What is the InChIKey of 2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide?
The InChIKey is VYXXNCPPPZUBDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4.HI/c1-3-11-19-17(18-4-2)20-14-15-7-9-16(10-8-15)21-12-5-6-13-21;/h3,5-10H,1,4,11-14H2,2H3,(H2,18,19,20);1H.
What are the key properties of 2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide?
2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide has a molecular weight of 412.32 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide is sourced from PubChem (CID 111790766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).