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

C20H35FIN5O — CID 111763816

IUPAC1-ethyl-2-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCN1CCN(c2ccccc2F)CC1)NC(C)COC.I
InChIInChI=1S/C20H34FN5O.HI/c1-4-22-20(24-17(2)16-27-3)23-10-7-11-25-12-14-26(15-13-25)19-9-6-5-8-18(19)21;/h5-6,8-9,17H,4,7,10-16H2,1-3H3,(H2,22,23,24);1H
InChIKeyBRJUEZOEZFTXOH-UHFFFAOYSA-N
MW507.44 g/mol
LogP2.55
Rot. Bonds9

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

1-ethyl-2-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide (PubChem CID 111763816) has the molecular formula C20H35FIN5O and a molecular weight of 507.44 g/mol. Its IUPAC name is 1-ethyl-2-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
PubChem CID111763816
Molecular FormulaC20H35FIN5O
Molecular Weight507.44 g/mol
Exact Mass507.19
IUPAC Name1-ethyl-2-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCN1CCN(c2ccccc2F)CC1)NC(C)COC.I
InChIInChI=1S/C20H34FN5O.HI/c1-4-22-20(24-17(2)16-27-3)23-10-7-11-25-12-14-26(15-13-25)19-9-6-5-8-18(19)21;/h5-6,8-9,17H,4,7,10-16H2,1-3H3,(H2,22,23,24);1H
InChIKeyBRJUEZOEZFTXOH-UHFFFAOYSA-N
XLogP2.55
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.44
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-[4-(4-benzylpiperazin-1-yl)butyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111236226
1-ethyl-3-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-propylguanidine;hydroiodide
CID 111763432
1-ethyl-2-[4-(4-ethylpiperazin-1-yl)butyl]-3-(1-methoxypropan-2-yl)guanidine
CID 111236935
1-ethyl-2-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111762224
1-ethyl-3-(1-methoxypropan-2-yl)-2-(5-piperidin-1-ylpentyl)guanidine;hydroiodide
CID 111782949
1-ethyl-3-(1-methoxypropan-2-yl)-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine
CID 111237371
2-(3-anilinopropyl)-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
CID 111236951
1-ethyl-3-(1-methoxypropan-2-yl)-2-(3-phenylpropyl)guanidine
CID 111237435
N-ethyl-4-(2-fluorophenyl)-N'-[4-(4-methylpiperazin-1-yl)butyl]piperazine-1-carboximidamide
CID 111148962
1-ethyl-3-(1-methoxypropan-2-yl)-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide
CID 111236764
1-ethyl-3-(1-methoxypropan-2-yl)-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111237604
N-ethyl-4-(2-fluorophenyl)-N'-(3-propan-2-yloxypropyl)piperazine-1-carboximidamide;hydroiodide
CID 111148462

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide (CID 111763816) is 1-ethyl-2-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide is CCN/C(=N\CCCN1CCN(c2ccccc2F)CC1)NC(C)COC.I.
What is the InChIKey of 1-ethyl-2-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide?
The InChIKey is BRJUEZOEZFTXOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34FN5O.HI/c1-4-22-20(24-17(2)16-27-3)23-10-7-11-25-12-14-26(15-13-25)19-9-6-5-8-18(19)21;/h5-6,8-9,17H,4,7,10-16H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 1-ethyl-2-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide?
1-ethyl-2-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide has a molecular weight of 507.44 g/mol, XLogP of 2.55, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide is sourced from PubChem (CID 111763816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).