1-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine

C22H31FN6 — CID 111762389

IUPAC1-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
SMILESC/N=C(/NCCCN1CCN(c2ccccc2F)CC1)NCCc1ccccn1
InChIInChI=1S/C22H31FN6/c1-24-22(27-13-10-19-7-4-5-11-25-19)26-12-6-14-28-15-17-29(18-16-28)21-9-3-2-8-20(21)23/h2-5,7-9,11H,6,10,12-18H2,1H3,(H2,24,26,27)
InChIKeyCQFMPPZUYGHURH-UHFFFAOYSA-N
MW398.53 g/mol
LogP2.14
Rot. Bonds8

About 1-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine

1-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine (PubChem CID 111762389) has the molecular formula C22H31FN6 and a molecular weight of 398.53 g/mol. Its IUPAC name is 1-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine.

Molecular Properties

Compound Name1-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
PubChem CID111762389
Molecular FormulaC22H31FN6
Molecular Weight398.53 g/mol
Exact Mass398.26
IUPAC Name1-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
SMILESC/N=C(/NCCCN1CCN(c2ccccc2F)CC1)NCCc1ccccn1
InChIInChI=1S/C22H31FN6/c1-24-22(27-13-10-19-7-4-5-11-25-19)26-12-6-14-28-15-17-29(18-16-28)21-9-3-2-8-20(21)23/h2-5,7-9,11H,6,10,12-18H2,1H3,(H2,24,26,27)
InChIKeyCQFMPPZUYGHURH-UHFFFAOYSA-N
XLogP2.14
TPSA55.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 52.14
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'}

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Related Compounds

2-methyl-1-[3-(4-phenylpiperazin-1-yl)propyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111192249
2-methyl-1-(5-piperidin-1-ylpentyl)-3-(2-pyridin-2-ylethyl)guanidine
CID 111782050
1-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
CID 111766641
tert-butyl 4-[3-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]propyl]piperazine-1-carboxylate
CID 111192556
1-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111762416
1-[2-(azepan-1-yl)ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111192230
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-methylguanidine
CID 109428343
2-methyl-1-(3-pyrazol-1-ylpropyl)-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111193105
2-methyl-1-[4-(3-methylpiperidin-1-yl)butyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111192768
1-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111765418
2-methyl-1-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110968961
1-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine
CID 110968060

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine?
The IUPAC name of 1-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine (CID 111762389) is 1-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine.
What is the SMILES notation for 1-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine?
The canonical SMILES for 1-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine is C/N=C(/NCCCN1CCN(c2ccccc2F)CC1)NCCc1ccccn1.
What is the InChIKey of 1-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine?
The InChIKey is CQFMPPZUYGHURH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31FN6/c1-24-22(27-13-10-19-7-4-5-11-25-19)26-12-6-14-28-15-17-29(18-16-28)21-9-3-2-8-20(21)23/h2-5,7-9,11H,6,10,12-18H2,1H3,(H2,24,26,27).
What are the key properties of 1-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine?
1-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine has a molecular weight of 398.53 g/mol, XLogP of 2.14, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine is sourced from PubChem (CID 111762389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).