1-(2,5-dimethoxyphenyl)-2-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]guanidine

C22H30FN5O2 — CID 111805716

IUPAC1-(2,5-dimethoxyphenyl)-2-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]guanidine
SMILESCOc1ccc(OC)c(N/C(N)=N/CCCN2CCN(c3ccccc3F)CC2)c1
InChIInChI=1S/C22H30FN5O2/c1-29-17-8-9-21(30-2)19(16-17)26-22(24)25-10-5-11-27-12-14-28(15-13-27)20-7-4-3-6-18(20)23/h3-4,6-9,16H,5,10-15H2,1-2H3,(H3,24,25,26)
InChIKeyXDZFDCBTNOMQRF-UHFFFAOYSA-N
MW415.51 g/mol
LogP2.78
Rot. Bonds8

About 1-(2,5-dimethoxyphenyl)-2-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]guanidine

1-(2,5-dimethoxyphenyl)-2-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]guanidine (PubChem CID 111805716) has the molecular formula C22H30FN5O2 and a molecular weight of 415.51 g/mol. Its IUPAC name is 1-(2,5-dimethoxyphenyl)-2-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]guanidine.

Molecular Properties

Compound Name1-(2,5-dimethoxyphenyl)-2-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]guanidine
PubChem CID111805716
Molecular FormulaC22H30FN5O2
Molecular Weight415.51 g/mol
Exact Mass415.24
IUPAC Name1-(2,5-dimethoxyphenyl)-2-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]guanidine
SMILESCOc1ccc(OC)c(N/C(N)=N/CCCN2CCN(c3ccccc3F)CC2)c1
InChIInChI=1S/C22H30FN5O2/c1-29-17-8-9-21(30-2)19(16-17)26-22(24)25-10-5-11-27-12-14-28(15-13-27)20-7-4-3-6-18(20)23/h3-4,6-9,16H,5,10-15H2,1-2H3,(H3,24,25,26)
InChIKeyXDZFDCBTNOMQRF-UHFFFAOYSA-N
XLogP2.78
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.51
LogP ≤ 52.78
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'}

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Related Compounds

1-(2,5-dimethoxyphenyl)-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine
CID 111061953
1-(2,5-dimethoxyphenyl)-2-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine
CID 111091666
2-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-1-(2-methoxyphenyl)guanidine
CID 111082407
1-(2,5-dimethoxyphenyl)-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine
CID 111071042
1-(2,5-dimethoxyphenyl)-2-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]guanidine
CID 111032776
1-(2,5-dimethoxyphenyl)-2-[3-(2,6-dimethylmorpholin-4-yl)propyl]guanidine;hydroiodide
CID 111040720
1-(2,5-dimethoxyphenyl)-2-[2-(4-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide
CID 111056693
2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide
CID 111810995
1-(2,5-dimethoxyphenyl)-2-[3-(dimethylamino)propyl]guanidine
CID 111023903
2-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-(2-methoxyphenyl)guanidine
CID 111061989
2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-(2,5-dimethoxyphenyl)guanidine
CID 111810772
2-[3-(4-benzylpiperazin-1-yl)propyl]-1-(2-methoxyphenyl)guanidine
CID 111059105

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethoxyphenyl)-2-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]guanidine?
The IUPAC name of 1-(2,5-dimethoxyphenyl)-2-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]guanidine (CID 111805716) is 1-(2,5-dimethoxyphenyl)-2-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]guanidine.
What is the SMILES notation for 1-(2,5-dimethoxyphenyl)-2-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]guanidine?
The canonical SMILES for 1-(2,5-dimethoxyphenyl)-2-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]guanidine is COc1ccc(OC)c(N/C(N)=N/CCCN2CCN(c3ccccc3F)CC2)c1.
What is the InChIKey of 1-(2,5-dimethoxyphenyl)-2-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]guanidine?
The InChIKey is XDZFDCBTNOMQRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN5O2/c1-29-17-8-9-21(30-2)19(16-17)26-22(24)25-10-5-11-27-12-14-28(15-13-27)20-7-4-3-6-18(20)23/h3-4,6-9,16H,5,10-15H2,1-2H3,(H3,24,25,26).
What are the key properties of 1-(2,5-dimethoxyphenyl)-2-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]guanidine?
1-(2,5-dimethoxyphenyl)-2-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]guanidine has a molecular weight of 415.51 g/mol, XLogP of 2.78, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethoxyphenyl)-2-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]guanidine is sourced from PubChem (CID 111805716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).