2-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-(4-propan-2-yloxyphenyl)guanidine

C22H30FN5O — CID 111062051

IUPAC2-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-(4-propan-2-yloxyphenyl)guanidine
SMILESCC(C)Oc1ccc(N/C(N)=N/CCN2CCN(c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C22H30FN5O/c1-17(2)29-21-9-5-19(6-10-21)26-22(24)25-11-12-27-13-15-28(16-14-27)20-7-3-18(23)4-8-20/h3-10,17H,11-16H2,1-2H3,(H3,24,25,26)
InChIKeyULBGQQLSOSHWNK-UHFFFAOYSA-N
MW399.51 g/mol
LogP3.16
Rot. Bonds7

About 2-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-(4-propan-2-yloxyphenyl)guanidine

2-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-(4-propan-2-yloxyphenyl)guanidine (PubChem CID 111062051) has the molecular formula C22H30FN5O and a molecular weight of 399.51 g/mol. Its IUPAC name is 2-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-(4-propan-2-yloxyphenyl)guanidine.

Molecular Properties

Compound Name2-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-(4-propan-2-yloxyphenyl)guanidine
PubChem CID111062051
Molecular FormulaC22H30FN5O
Molecular Weight399.51 g/mol
Exact Mass399.24
IUPAC Name2-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-(4-propan-2-yloxyphenyl)guanidine
SMILESCC(C)Oc1ccc(N/C(N)=N/CCN2CCN(c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C22H30FN5O/c1-17(2)29-21-9-5-19(6-10-21)26-22(24)25-11-12-27-13-15-28(16-14-27)20-7-3-18(23)4-8-20/h3-10,17H,11-16H2,1-2H3,(H3,24,25,26)
InChIKeyULBGQQLSOSHWNK-UHFFFAOYSA-N
XLogP3.16
TPSA66.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-(2-morpholin-4-ylethyl)-1-(4-propan-2-yloxyphenyl)guanidine
CID 111024489
2-[4-(4-ethylpiperazin-1-yl)butyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 111060405
2-[3-(azepan-1-yl)propyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111029591
2-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-(2-methoxyphenyl)guanidine
CID 111061989
2-[2-(3-methylpiperidin-1-yl)ethyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 111056886
2-[[amino-(4-propan-2-yloxyanilino)methylidene]amino]-N-(4-fluorophenyl)acetamide
CID 111089343
2-[2-(2,5-difluorophenyl)ethyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111600854
2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 111078837
1-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-propylguanidine
CID 111061999
1-(4-propan-2-yloxyphenyl)-2-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine
CID 111049798
2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 111057638
2-[2-(4-ethylpiperazin-1-yl)ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111057155

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-(4-propan-2-yloxyphenyl)guanidine?
The IUPAC name of 2-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-(4-propan-2-yloxyphenyl)guanidine (CID 111062051) is 2-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-(4-propan-2-yloxyphenyl)guanidine.
What is the SMILES notation for 2-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-(4-propan-2-yloxyphenyl)guanidine?
The canonical SMILES for 2-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-(4-propan-2-yloxyphenyl)guanidine is CC(C)Oc1ccc(N/C(N)=N/CCN2CCN(c3ccc(F)cc3)CC2)cc1.
What is the InChIKey of 2-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-(4-propan-2-yloxyphenyl)guanidine?
The InChIKey is ULBGQQLSOSHWNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN5O/c1-17(2)29-21-9-5-19(6-10-21)26-22(24)25-11-12-27-13-15-28(16-14-27)20-7-3-18(23)4-8-20/h3-10,17H,11-16H2,1-2H3,(H3,24,25,26).
What are the key properties of 2-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-(4-propan-2-yloxyphenyl)guanidine?
2-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-(4-propan-2-yloxyphenyl)guanidine has a molecular weight of 399.51 g/mol, XLogP of 3.16, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-(4-propan-2-yloxyphenyl)guanidine is sourced from PubChem (CID 111062051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).