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

C18H27IN4 — CID 111790975

IUPAC1-cyclopentyl-3-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(N2CC=CC2)cc1)NC1CCCC1.I
InChIInChI=1S/C18H26N4.HI/c1-19-18(21-16-6-2-3-7-16)20-14-15-8-10-17(11-9-15)22-12-4-5-13-22;/h4-5,8-11,16H,2-3,6-7,12-14H2,1H3,(H2,19,20,21);1H
InChIKeyVNRFRPFMJSQHCJ-UHFFFAOYSA-N
MW426.35 g/mol
LogP3.29
Rot. Bonds4

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

1-cyclopentyl-3-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methylguanidine;hydroiodide (PubChem CID 111790975) has the molecular formula C18H27IN4 and a molecular weight of 426.35 g/mol. Its IUPAC name is 1-cyclopentyl-3-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-cyclopentyl-3-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methylguanidine;hydroiodide
PubChem CID111790975
Molecular FormulaC18H27IN4
Molecular Weight426.35 g/mol
Exact Mass426.13
IUPAC Name1-cyclopentyl-3-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(N2CC=CC2)cc1)NC1CCCC1.I
InChIInChI=1S/C18H26N4.HI/c1-19-18(21-16-6-2-3-7-16)20-14-15-8-10-17(11-9-15)22-12-4-5-13-22;/h4-5,8-11,16H,2-3,6-7,12-14H2,1H3,(H2,19,20,21);1H
InChIKeyVNRFRPFMJSQHCJ-UHFFFAOYSA-N
XLogP3.29
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.35
LogP ≤ 53.29
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

1-cyclopentyl-2-methyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine
CID 110992223
1-cyclopentyl-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 110991210
1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111792243
1-(3-cyclohexyloxypropyl)-3-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111797659
1-(1-benzyl-2-methylpiperidin-4-yl)-3-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methylguanidine
CID 109457250
1-cyclopentyl-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 110991418
1-cyclopentyl-3-(2,3-dihydro-1H-inden-5-ylmethyl)-2-methylguanidine;hydroiodide
CID 110990666
1-[(4-cyanophenyl)methyl]-3-cyclohexyl-2-methylguanidine
CID 110957102
1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111794925
1-(1-benzylpiperidin-4-yl)-2-methyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 110987155
2-methyl-1-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111789442
1-cyclopentyl-2-methyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 110992552

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-3-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-cyclopentyl-3-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methylguanidine;hydroiodide (CID 111790975) is 1-cyclopentyl-3-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-cyclopentyl-3-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-cyclopentyl-3-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methylguanidine;hydroiodide is C/N=C(\NCc1ccc(N2CC=CC2)cc1)NC1CCCC1.I.
What is the InChIKey of 1-cyclopentyl-3-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methylguanidine;hydroiodide?
The InChIKey is VNRFRPFMJSQHCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4.HI/c1-19-18(21-16-6-2-3-7-16)20-14-15-8-10-17(11-9-15)22-12-4-5-13-22;/h4-5,8-11,16H,2-3,6-7,12-14H2,1H3,(H2,19,20,21);1H.
What are the key properties of 1-cyclopentyl-3-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methylguanidine;hydroiodide?
1-cyclopentyl-3-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methylguanidine;hydroiodide has a molecular weight of 426.35 g/mol, XLogP of 3.29, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-3-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111790975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).