1-[(2-fluorophenyl)methyl]-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide

C21H25FIN5O2 — CID 111266190

IUPAC1-[(2-fluorophenyl)methyl]-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(C(=O)N2CCNC(=O)C2)cc1)NCc1ccccc1F.I
InChIInChI=1S/C21H24FN5O2.HI/c1-23-21(26-13-17-4-2-3-5-18(17)22)25-12-15-6-8-16(9-7-15)20(29)27-11-10-24-19(28)14-27;/h2-9H,10-14H2,1H3,(H,24,28)(H2,23,25,26);1H
InChIKeyCOFMMROQQIXOTH-UHFFFAOYSA-N
MW525.37 g/mol
LogP1.88
Rot. Bonds5

About 1-[(2-fluorophenyl)methyl]-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide

1-[(2-fluorophenyl)methyl]-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111266190) has the molecular formula C21H25FIN5O2 and a molecular weight of 525.37 g/mol. Its IUPAC name is 1-[(2-fluorophenyl)methyl]-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2-fluorophenyl)methyl]-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111266190
Molecular FormulaC21H25FIN5O2
Molecular Weight525.37 g/mol
Exact Mass525.10
IUPAC Name1-[(2-fluorophenyl)methyl]-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(C(=O)N2CCNC(=O)C2)cc1)NCc1ccccc1F.I
InChIInChI=1S/C21H24FN5O2.HI/c1-23-21(26-13-17-4-2-3-5-18(17)22)25-12-15-6-8-16(9-7-15)20(29)27-11-10-24-19(28)14-27;/h2-9H,10-14H2,1H3,(H,24,28)(H2,23,25,26);1H
InChIKeyCOFMMROQQIXOTH-UHFFFAOYSA-N
XLogP1.88
TPSA85.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.37
LogP ≤ 51.88
H-Bond Donors ≤ 53
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-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine
CID 111362265
1-benzyl-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine
CID 110952096
2-methyl-1-(2-methylpropyl)-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine
CID 111180963
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111843799
1-butan-2-yl-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 110943005
1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111879352
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111611259
2-methyl-1-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-3-[(1-phenylcyclobutyl)methyl]guanidine
CID 111854734
2-methyl-1-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111951876
1-(2-ethylhexyl)-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111128168
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine
CID 111949657
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine
CID 109428555

Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluorophenyl)methyl]-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-[(2-fluorophenyl)methyl]-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide (CID 111266190) is 1-[(2-fluorophenyl)methyl]-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(2-fluorophenyl)methyl]-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(2-fluorophenyl)methyl]-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide is C/N=C(/NCc1ccc(C(=O)N2CCNC(=O)C2)cc1)NCc1ccccc1F.I.
What is the InChIKey of 1-[(2-fluorophenyl)methyl]-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is COFMMROQQIXOTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5O2.HI/c1-23-21(26-13-17-4-2-3-5-18(17)22)25-12-15-6-8-16(9-7-15)20(29)27-11-10-24-19(28)14-27;/h2-9H,10-14H2,1H3,(H,24,28)(H2,23,25,26);1H.
What are the key properties of 1-[(2-fluorophenyl)methyl]-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide?
1-[(2-fluorophenyl)methyl]-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 525.37 g/mol, XLogP of 1.88, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluorophenyl)methyl]-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111266190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).