1-ethyl-2-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide

C22H38FIN6O — CID 111762224

IUPAC1-ethyl-2-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCN1CCN(c2ccccc2F)CC1)NCCN1CCOCC1.I
InChIInChI=1S/C22H37FN6O.HI/c1-2-24-22(26-9-11-28-16-18-30-19-17-28)25-8-5-10-27-12-14-29(15-13-27)21-7-4-3-6-20(21)23;/h3-4,6-7H,2,5,8-19H2,1H3,(H2,24,25,26);1H
InChIKeyPNBKTJCUVFIVSI-UHFFFAOYSA-N
MW548.49 g/mol
LogP1.84
Rot. Bonds9

About 1-ethyl-2-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide

1-ethyl-2-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide (PubChem CID 111762224) has the molecular formula C22H38FIN6O and a molecular weight of 548.49 g/mol. Its IUPAC name is 1-ethyl-2-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
PubChem CID111762224
Molecular FormulaC22H38FIN6O
Molecular Weight548.49 g/mol
Exact Mass548.21
IUPAC Name1-ethyl-2-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCN1CCN(c2ccccc2F)CC1)NCCN1CCOCC1.I
InChIInChI=1S/C22H37FN6O.HI/c1-2-24-22(26-9-11-28-16-18-30-19-17-28)25-8-5-10-27-12-14-29(15-13-27)21-7-4-3-6-20(21)23;/h3-4,6-7H,2,5,8-19H2,1H3,(H2,24,25,26);1H
InChIKeyPNBKTJCUVFIVSI-UHFFFAOYSA-N
XLogP1.84
TPSA55.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.49
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-ethyl-3-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-propylguanidine;hydroiodide
CID 111763432
1-[2-(2,6-difluorophenyl)ethyl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110971842
N-ethyl-4-(2-fluorophenyl)-N'-(4-morpholin-4-ylbutyl)piperazine-1-carboximidamide
CID 111148369
1-ethyl-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111188346
1-ethyl-3-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110971986
2-[3-(azepan-1-yl)propyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111188192
1-ethyl-2-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111763816
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110971730
1-ethyl-3-(2-morpholin-4-ylethyl)-2-(3-phenoxypropyl)guanidine
CID 111187479
1-ethyl-2-[4-(4-methylpiperazin-1-yl)butyl]-3-(2-morpholin-4-ylethyl)guanidine
CID 111187649
2-[3-(benzenesulfonyl)propyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111187414
1-ethyl-3-(3-morpholin-4-ylpropyl)-2-(3-phenylpropyl)guanidine
CID 110972271

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide (CID 111762224) is 1-ethyl-2-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide is CCN/C(=N\CCCN1CCN(c2ccccc2F)CC1)NCCN1CCOCC1.I.
What is the InChIKey of 1-ethyl-2-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide?
The InChIKey is PNBKTJCUVFIVSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37FN6O.HI/c1-2-24-22(26-9-11-28-16-18-30-19-17-28)25-8-5-10-27-12-14-29(15-13-27)21-7-4-3-6-20(21)23;/h3-4,6-7H,2,5,8-19H2,1H3,(H2,24,25,26);1H.
What are the key properties of 1-ethyl-2-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide?
1-ethyl-2-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide has a molecular weight of 548.49 g/mol, XLogP of 1.84, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111762224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).