1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide

C18H29FIN5O — CID 111363030

IUPAC1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCc1ccccc1F)NCCN1CCN(C(C)=O)CC1.I
InChIInChI=1S/C18H28FN5O.HI/c1-15(25)24-13-11-23(12-14-24)10-9-22-18(20-2)21-8-7-16-5-3-4-6-17(16)19;/h3-6H,7-14H2,1-2H3,(H2,20,21,22);1H
InChIKeyMZDWQLYTEKPCCH-UHFFFAOYSA-N
MW477.37 g/mol
LogP1.32
Rot. Bonds6

About 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide

1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111363030) has the molecular formula C18H29FIN5O and a molecular weight of 477.37 g/mol. Its IUPAC name is 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
PubChem CID111363030
Molecular FormulaC18H29FIN5O
Molecular Weight477.37 g/mol
Exact Mass477.14
IUPAC Name1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCc1ccccc1F)NCCN1CCN(C(C)=O)CC1.I
InChIInChI=1S/C18H28FN5O.HI/c1-15(25)24-13-11-23(12-14-24)10-9-22-18(20-2)21-8-7-16-5-3-4-6-17(16)19;/h3-6H,7-14H2,1-2H3,(H2,20,21,22);1H
InChIKeyMZDWQLYTEKPCCH-UHFFFAOYSA-N
XLogP1.32
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.37
LogP ≤ 51.32
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-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide
CID 111361922
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine
CID 111362299
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111362950
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111846496
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111865043
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111362243
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine
CID 111362951
N-[2-(2-fluorophenyl)ethyl]-4-propylpiperazine-1-carboxamide
CID 113103148
1-[(2-fluorophenyl)methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111026670
2-(4-acetylpiperazin-1-yl)-N-[2-(2-fluorophenyl)ethyl]-2-oxoacetamide
CID 108984477
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111381072
1-[(2-fluorophenyl)methyl]-2-methyl-3-[2-(4-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide
CID 111265638

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide (CID 111363030) is 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCc1ccccc1F)NCCN1CCN(C(C)=O)CC1.I.
What is the InChIKey of 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is MZDWQLYTEKPCCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28FN5O.HI/c1-15(25)24-13-11-23(12-14-24)10-9-22-18(20-2)21-8-7-16-5-3-4-6-17(16)19;/h3-6H,7-14H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide?
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 477.37 g/mol, XLogP of 1.32, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111363030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).