1-[(4-cyano-2-fluorophenyl)methyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide

C22H27FIN5 — CID 111768236

IUPAC1-[(4-cyano-2-fluorophenyl)methyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(CN2CCCC2)cc1)NCc1ccc(C#N)cc1F.I
InChIInChI=1S/C22H26FN5.HI/c1-25-22(27-15-20-9-8-19(13-24)12-21(20)23)26-14-17-4-6-18(7-5-17)16-28-10-2-3-11-28;/h4-9,12H,2-3,10-11,14-16H2,1H3,(H2,25,26,27);1H
InChIKeyODXVLSMAMDZIAG-UHFFFAOYSA-N
MW507.40 g/mol
LogP3.78
Rot. Bonds6

About 1-[(4-cyano-2-fluorophenyl)methyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide

1-[(4-cyano-2-fluorophenyl)methyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111768236) has the molecular formula C22H27FIN5 and a molecular weight of 507.40 g/mol. Its IUPAC name is 1-[(4-cyano-2-fluorophenyl)methyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4-cyano-2-fluorophenyl)methyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111768236
Molecular FormulaC22H27FIN5
Molecular Weight507.40 g/mol
Exact Mass507.13
IUPAC Name1-[(4-cyano-2-fluorophenyl)methyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(CN2CCCC2)cc1)NCc1ccc(C#N)cc1F.I
InChIInChI=1S/C22H26FN5.HI/c1-25-22(27-15-20-9-8-19(13-24)12-21(20)23)26-14-17-4-6-18(7-5-17)16-28-10-2-3-11-28;/h4-9,12H,2-3,10-11,14-16H2,1H3,(H2,25,26,27);1H
InChIKeyODXVLSMAMDZIAG-UHFFFAOYSA-N
XLogP3.78
TPSA63.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.40
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-[(4-cyano-2-fluorophenyl)methyl]-3-ethyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111768239
1-[(4-chlorophenyl)methyl]-3-[(5-cyano-2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111498246
1-[(5-cyano-2-fluorophenyl)methyl]-3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-methylguanidine;hydroiodide
CID 111992392
4-(azepan-1-ylmethyl)-3-fluorobenzonitrile
CID 24711476
2-methyl-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3-prop-2-ynylguanidine;hydroiodide
CID 111411000
1-[(4-cyano-2-fluorophenyl)methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine
CID 111763601
1-[(2,5-dimethylfuran-3-yl)methyl]-2-methyl-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111580526
1-[(2-fluorophenyl)methyl]-2-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111265584
1-[[4-(dimethylamino)-2-methylphenyl]methyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111797557
1-[2-(2,3-difluorophenyl)ethyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111566840
2-methyl-1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111411698
2-methyl-1-propan-2-yl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111125403

Frequently Asked Questions

What is the IUPAC name of 1-[(4-cyano-2-fluorophenyl)methyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-[(4-cyano-2-fluorophenyl)methyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 111768236) is 1-[(4-cyano-2-fluorophenyl)methyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(4-cyano-2-fluorophenyl)methyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(4-cyano-2-fluorophenyl)methyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is C/N=C(\NCc1ccc(CN2CCCC2)cc1)NCc1ccc(C#N)cc1F.I.
What is the InChIKey of 1-[(4-cyano-2-fluorophenyl)methyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is ODXVLSMAMDZIAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN5.HI/c1-25-22(27-15-20-9-8-19(13-24)12-21(20)23)26-14-17-4-6-18(7-5-17)16-28-10-2-3-11-28;/h4-9,12H,2-3,10-11,14-16H2,1H3,(H2,25,26,27);1H.
What are the key properties of 1-[(4-cyano-2-fluorophenyl)methyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
1-[(4-cyano-2-fluorophenyl)methyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 507.40 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-cyano-2-fluorophenyl)methyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111768236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).