2-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-1-propylguanidine;hydroiodide

C17H29FIN5 — CID 111805393

IUPAC2-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-1-propylguanidine;hydroiodide
SMILESCCCN/C(N)=N/Cc1ccc(N2CCN(CC)CC2)c(F)c1.I
InChIInChI=1S/C17H28FN5.HI/c1-3-7-20-17(19)21-13-14-5-6-16(15(18)12-14)23-10-8-22(4-2)9-11-23;/h5-6,12H,3-4,7-11,13H2,1-2H3,(H3,19,20,21);1H
InChIKeyYVDNOROKGKODPI-UHFFFAOYSA-N
MW449.36 g/mol
LogP2.40
Rot. Bonds6

About 2-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-1-propylguanidine;hydroiodide

2-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-1-propylguanidine;hydroiodide (PubChem CID 111805393) has the molecular formula C17H29FIN5 and a molecular weight of 449.36 g/mol. Its IUPAC name is 2-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-1-propylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-1-propylguanidine;hydroiodide
PubChem CID111805393
Molecular FormulaC17H29FIN5
Molecular Weight449.36 g/mol
Exact Mass449.15
IUPAC Name2-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-1-propylguanidine;hydroiodide
SMILESCCCN/C(N)=N/Cc1ccc(N2CCN(CC)CC2)c(F)c1.I
InChIInChI=1S/C17H28FN5.HI/c1-3-7-20-17(19)21-13-14-5-6-16(15(18)12-14)23-10-8-22(4-2)9-11-23;/h5-6,12H,3-4,7-11,13H2,1-2H3,(H3,19,20,21);1H
InChIKeyYVDNOROKGKODPI-UHFFFAOYSA-N
XLogP2.40
TPSA56.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.36
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-1-(3-methylbutyl)guanidine;hydroiodide
CID 111805373
2-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]guanidine;hydroiodide
CID 111107704
1,1-diethyl-2-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]guanidine;hydroiodide
CID 111805403
2-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111805359
2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-1-(3-morpholin-4-ylpropyl)guanidine
CID 111068313
1-ethyl-2-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111762040
2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-1-propylguanidine;hydroiodide
CID 111036355
2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-propylguanidine
CID 111087369
1-[(3,4-dimethoxyphenyl)methyl]-3-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-2-methylguanidine;hydroiodide
CID 111762816
2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-1-octylguanidine;hydroiodide
CID 111086960
1-ethyl-2-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111758868
3-ethyl-2-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109421145

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-1-propylguanidine;hydroiodide?
The IUPAC name of 2-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-1-propylguanidine;hydroiodide (CID 111805393) is 2-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-1-propylguanidine;hydroiodide.
What is the SMILES notation for 2-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-1-propylguanidine;hydroiodide?
The canonical SMILES for 2-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-1-propylguanidine;hydroiodide is CCCN/C(N)=N/Cc1ccc(N2CCN(CC)CC2)c(F)c1.I.
What is the InChIKey of 2-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-1-propylguanidine;hydroiodide?
The InChIKey is YVDNOROKGKODPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28FN5.HI/c1-3-7-20-17(19)21-13-14-5-6-16(15(18)12-14)23-10-8-22(4-2)9-11-23;/h5-6,12H,3-4,7-11,13H2,1-2H3,(H3,19,20,21);1H.
What are the key properties of 2-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-1-propylguanidine;hydroiodide?
2-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-1-propylguanidine;hydroiodide has a molecular weight of 449.36 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-1-propylguanidine;hydroiodide is sourced from PubChem (CID 111805393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).