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

C18H31FIN5 — CID 111805403

IUPAC1,1-diethyl-2-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]guanidine;hydroiodide
SMILESCCN1CCN(c2ccc(C/N=C(\N)N(CC)CC)cc2F)CC1.I
InChIInChI=1S/C18H30FN5.HI/c1-4-22-9-11-24(12-10-22)17-8-7-15(13-16(17)19)14-21-18(20)23(5-2)6-3;/h7-8,13H,4-6,9-12,14H2,1-3H3,(H2,20,21);1H
InChIKeyCWKPDMNGMLWSPE-UHFFFAOYSA-N
MW463.38 g/mol
LogP2.74
Rot. Bonds6

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

1,1-diethyl-2-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]guanidine;hydroiodide (PubChem CID 111805403) has the molecular formula C18H31FIN5 and a molecular weight of 463.38 g/mol. Its IUPAC name is 1,1-diethyl-2-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1,1-diethyl-2-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]guanidine;hydroiodide
PubChem CID111805403
Molecular FormulaC18H31FIN5
Molecular Weight463.38 g/mol
Exact Mass463.16
IUPAC Name1,1-diethyl-2-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]guanidine;hydroiodide
SMILESCCN1CCN(c2ccc(C/N=C(\N)N(CC)CC)cc2F)CC1.I
InChIInChI=1S/C18H30FN5.HI/c1-4-22-9-11-24(12-10-22)17-8-7-15(13-16(17)19)14-21-18(20)23(5-2)6-3;/h7-8,13H,4-6,9-12,14H2,1-3H3,(H2,20,21);1H
InChIKeyCWKPDMNGMLWSPE-UHFFFAOYSA-N
XLogP2.74
TPSA48.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.38
LogP ≤ 52.74
H-Bond Donors ≤ 51
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]guanidine;hydroiodide
CID 111107704
2-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-1-propylguanidine;hydroiodide
CID 111805393
1,1-diethyl-2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine
CID 111053387
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]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111805359
1,1-diethyl-2-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide
CID 111079356
1-ethyl-2-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111762040
2-[(4-chlorophenyl)methyl]-1,1-diethylguanidine;hydroiodide
CID 111022759
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
N-tert-butyl-2-[[N-ethyl-N'-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]carbamimidoyl]amino]acetamide
CID 111767703
N-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-2-methylpropan-2-amine
CID 63060171

Frequently Asked Questions

What is the IUPAC name of 1,1-diethyl-2-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1,1-diethyl-2-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]guanidine;hydroiodide (CID 111805403) is 1,1-diethyl-2-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1,1-diethyl-2-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1,1-diethyl-2-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]guanidine;hydroiodide is CCN1CCN(c2ccc(C/N=C(\N)N(CC)CC)cc2F)CC1.I.
What is the InChIKey of 1,1-diethyl-2-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]guanidine;hydroiodide?
The InChIKey is CWKPDMNGMLWSPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30FN5.HI/c1-4-22-9-11-24(12-10-22)17-8-7-15(13-16(17)19)14-21-18(20)23(5-2)6-3;/h7-8,13H,4-6,9-12,14H2,1-3H3,(H2,20,21);1H.
What are the key properties of 1,1-diethyl-2-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]guanidine;hydroiodide?
1,1-diethyl-2-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]guanidine;hydroiodide has a molecular weight of 463.38 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethyl-2-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111805403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).