1-[(3,4-dimethoxyphenyl)methyl]-3-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-2-methylguanidine;hydroiodide

C24H35FIN5O2 — CID 111762816

IUPAC1-[(3,4-dimethoxyphenyl)methyl]-3-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-2-methylguanidine;hydroiodide
SMILESCCN1CCN(c2ccc(CN/C(=N/C)NCc3ccc(OC)c(OC)c3)cc2F)CC1.I
InChIInChI=1S/C24H34FN5O2.HI/c1-5-29-10-12-30(13-11-29)21-8-6-18(14-20(21)25)16-27-24(26-2)28-17-19-7-9-22(31-3)23(15-19)32-4;/h6-9,14-15H,5,10-13,16-17H2,1-4H3,(H2,26,27,28);1H
InChIKeyRZBUUPNYSSEHRG-UHFFFAOYSA-N
MW571.48 g/mol
LogP3.47
Rot. Bonds8

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

1-[(3,4-dimethoxyphenyl)methyl]-3-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-2-methylguanidine;hydroiodide (PubChem CID 111762816) has the molecular formula C24H35FIN5O2 and a molecular weight of 571.48 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methyl]-3-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)methyl]-3-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-2-methylguanidine;hydroiodide
PubChem CID111762816
Molecular FormulaC24H35FIN5O2
Molecular Weight571.48 g/mol
Exact Mass571.18
IUPAC Name1-[(3,4-dimethoxyphenyl)methyl]-3-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-2-methylguanidine;hydroiodide
SMILESCCN1CCN(c2ccc(CN/C(=N/C)NCc3ccc(OC)c(OC)c3)cc2F)CC1.I
InChIInChI=1S/C24H34FN5O2.HI/c1-5-29-10-12-30(13-11-29)21-8-6-18(14-20(21)25)16-27-24(26-2)28-17-19-7-9-22(31-3)23(15-19)32-4;/h6-9,14-15H,5,10-13,16-17H2,1-4H3,(H2,26,27,28);1H
InChIKeyRZBUUPNYSSEHRG-UHFFFAOYSA-N
XLogP3.47
TPSA61.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.48
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111761978
1-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine
CID 111761561
1-[(3,4-dimethoxyphenyl)methyl]-3-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-2-methylguanidine
CID 111201990
1-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111768582
1-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111762416
1-ethyl-2-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111762040
1-[5-(diethylamino)pentan-2-yl]-3-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-2-methylguanidine;hydroiodide
CID 111759770
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111201541
1-(1,1-dioxothiolan-3-yl)-3-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-2-methylguanidine
CID 111761123
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111201807
1-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111340640
1-[(3,4-dimethoxyphenyl)methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111201873

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-3-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-3-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-2-methylguanidine;hydroiodide (CID 111762816) is 1-[(3,4-dimethoxyphenyl)methyl]-3-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)methyl]-3-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methyl]-3-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-2-methylguanidine;hydroiodide is CCN1CCN(c2ccc(CN/C(=N/C)NCc3ccc(OC)c(OC)c3)cc2F)CC1.I.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)methyl]-3-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-2-methylguanidine;hydroiodide?
The InChIKey is RZBUUPNYSSEHRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34FN5O2.HI/c1-5-29-10-12-30(13-11-29)21-8-6-18(14-20(21)25)16-27-24(26-2)28-17-19-7-9-22(31-3)23(15-19)32-4;/h6-9,14-15H,5,10-13,16-17H2,1-4H3,(H2,26,27,28);1H.
What are the key properties of 1-[(3,4-dimethoxyphenyl)methyl]-3-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-2-methylguanidine;hydroiodide?
1-[(3,4-dimethoxyphenyl)methyl]-3-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-2-methylguanidine;hydroiodide has a molecular weight of 571.48 g/mol, XLogP of 3.47, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxyphenyl)methyl]-3-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111762816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).