1-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine

C23H33FN6O — CID 111566957

IUPAC1-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine
SMILESC/N=C(/NCCc1c[nH]c2cc(F)ccc12)NCCN1CCN(C(=O)C2CCC2)CC1
InChIInChI=1S/C23H33FN6O/c1-25-23(26-8-7-18-16-28-21-15-19(24)5-6-20(18)21)27-9-10-29-11-13-30(14-12-29)22(31)17-3-2-4-17/h5-6,15-17,28H,2-4,7-14H2,1H3,(H2,25,26,27)
InChIKeyGFVZMFPJPTUUMR-UHFFFAOYSA-N
MW428.56 g/mol
LogP1.96
Rot. Bonds7

About 1-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine

1-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine (PubChem CID 111566957) has the molecular formula C23H33FN6O and a molecular weight of 428.56 g/mol. Its IUPAC name is 1-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine
PubChem CID111566957
Molecular FormulaC23H33FN6O
Molecular Weight428.56 g/mol
Exact Mass428.27
IUPAC Name1-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine
SMILESC/N=C(/NCCc1c[nH]c2cc(F)ccc12)NCCN1CCN(C(=O)C2CCC2)CC1
InChIInChI=1S/C23H33FN6O/c1-25-23(26-8-7-18-16-28-21-15-19(24)5-6-20(18)21)27-9-10-29-11-13-30(14-12-29)22(31)17-3-2-4-17/h5-6,15-17,28H,2-4,7-14H2,1H3,(H2,25,26,27)
InChIKeyGFVZMFPJPTUUMR-UHFFFAOYSA-N
XLogP1.96
TPSA75.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.56
LogP ≤ 51.96
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'}

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Related Compounds

N-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-2-(6-fluoro-1H-indol-3-yl)acetamide
CID 86944940
1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide
CID 111888114
1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111888512
2-cyclopentyl-N-[2-[[N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide
CID 111888905
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine
CID 111973498
1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide
CID 111888170
1-[2-(4-ethylpiperazin-1-yl)ethyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111973165
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111972146
1-(2,2-dicyclopropylethyl)-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine
CID 111691028
N-[2-[[N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111887695
1-[3-[[N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide
CID 111887700
N-cyclopropyl-4-[[N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]butanamide;hydroiodide
CID 111888530

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine?
The IUPAC name of 1-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine (CID 111566957) is 1-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine?
The canonical SMILES for 1-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine is C/N=C(/NCCc1c[nH]c2cc(F)ccc12)NCCN1CCN(C(=O)C2CCC2)CC1.
What is the InChIKey of 1-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine?
The InChIKey is GFVZMFPJPTUUMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33FN6O/c1-25-23(26-8-7-18-16-28-21-15-19(24)5-6-20(18)21)27-9-10-29-11-13-30(14-12-29)22(31)17-3-2-4-17/h5-6,15-17,28H,2-4,7-14H2,1H3,(H2,25,26,27).
What are the key properties of 1-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine?
1-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine has a molecular weight of 428.56 g/mol, XLogP of 1.96, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine is sourced from PubChem (CID 111566957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).