1-ethyl-2-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide

C24H35FIN5O — CID 111762040

IUPAC1-ethyl-2-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(N2CCN(CC)CC2)c(F)c1)NCc1ccc(OC)cc1.I
InChIInChI=1S/C24H34FN5O.HI/c1-4-26-24(27-17-19-6-9-21(31-3)10-7-19)28-18-20-8-11-23(22(25)16-20)30-14-12-29(5-2)13-15-30;/h6-11,16H,4-5,12-15,17-18H2,1-3H3,(H2,26,27,28);1H
InChIKeyLAWAMAKYSYFMCQ-UHFFFAOYSA-N
MW555.48 g/mol
LogP3.85
Rot. Bonds8

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

1-ethyl-2-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111762040) has the molecular formula C24H35FIN5O and a molecular weight of 555.48 g/mol. Its IUPAC name is 1-ethyl-2-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111762040
Molecular FormulaC24H35FIN5O
Molecular Weight555.48 g/mol
Exact Mass555.19
IUPAC Name1-ethyl-2-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(N2CCN(CC)CC2)c(F)c1)NCc1ccc(OC)cc1.I
InChIInChI=1S/C24H34FN5O.HI/c1-4-26-24(27-17-19-6-9-21(31-3)10-7-19)28-18-20-8-11-23(22(25)16-20)30-14-12-29(5-2)13-15-30;/h6-11,16H,4-5,12-15,17-18H2,1-3H3,(H2,26,27,28);1H
InChIKeyLAWAMAKYSYFMCQ-UHFFFAOYSA-N
XLogP3.85
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.48
LogP ≤ 53.85
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111758868
1-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine
CID 111761561
1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111182677
1-ethyl-2,3-bis[(4-methoxyphenyl)methyl]guanidine
CID 111181237
1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-[(4-methoxyphenyl)methyl]guanidine
CID 111182678
N-tert-butyl-2-[[N-ethyl-N'-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]carbamimidoyl]amino]acetamide
CID 111767703
2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-ethyl-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111828320
1-[(3,4-dimethoxyphenyl)methyl]-3-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-2-methylguanidine;hydroiodide
CID 111762816
2-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]guanidine;hydroiodide
CID 111107704
4-[[[N-ethyl-N'-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111872998
2-benzyl-1-ethyl-3-[(4-methoxyphenyl)methyl]guanidine
CID 110953544
1-ethyl-3-[[4-(methoxymethyl)phenyl]methyl]-2-[(4-methoxyphenyl)methyl]guanidine
CID 111182936

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide (CID 111762040) is 1-ethyl-2-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(N2CCN(CC)CC2)c(F)c1)NCc1ccc(OC)cc1.I.
What is the InChIKey of 1-ethyl-2-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is LAWAMAKYSYFMCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34FN5O.HI/c1-4-26-24(27-17-19-6-9-21(31-3)10-7-19)28-18-20-8-11-23(22(25)16-20)30-14-12-29(5-2)13-15-30;/h6-11,16H,4-5,12-15,17-18H2,1-3H3,(H2,26,27,28);1H.
What are the key properties of 1-ethyl-2-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide?
1-ethyl-2-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 555.48 g/mol, XLogP of 3.85, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111762040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).