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

C14H23FIN5 — CID 111107704

IUPAC2-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]guanidine;hydroiodide
SMILESCCN1CCN(c2ccc(CN=C(N)N)cc2F)CC1.I
InChIInChI=1S/C14H22FN5.HI/c1-2-19-5-7-20(8-6-19)13-4-3-11(9-12(13)15)10-18-14(16)17;/h3-4,9H,2,5-8,10H2,1H3,(H4,16,17,18);1H
InChIKeyCFQZHZYQIGWSSU-UHFFFAOYSA-N
MW407.28 g/mol
LogP1.36
Rot. Bonds4

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

2-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]guanidine;hydroiodide (PubChem CID 111107704) has the molecular formula C14H23FIN5 and a molecular weight of 407.28 g/mol. Its IUPAC name is 2-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]guanidine;hydroiodide
PubChem CID111107704
Molecular FormulaC14H23FIN5
Molecular Weight407.28 g/mol
Exact Mass407.10
IUPAC Name2-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]guanidine;hydroiodide
SMILESCCN1CCN(c2ccc(CN=C(N)N)cc2F)CC1.I
InChIInChI=1S/C14H22FN5.HI/c1-2-19-5-7-20(8-6-19)13-4-3-11(9-12(13)15)10-18-14(16)17;/h3-4,9H,2,5-8,10H2,1H3,(H4,16,17,18);1H
InChIKeyCFQZHZYQIGWSSU-UHFFFAOYSA-N
XLogP1.36
TPSA70.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.28
LogP ≤ 51.36
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

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-propylguanidine;hydroiodide
CID 111805393
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-ethyl-2-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111762040
1-ethyl-2-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111758868
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
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
1-[(3,4-dimethoxyphenyl)methyl]-3-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-2-methylguanidine;hydroiodide
CID 111762816
4-(4-ethylpiperazin-1-yl)-3-fluorobenzoic acid
CID 28604489
1-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111761978

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 2-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]guanidine;hydroiodide (CID 111107704) is 2-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 2-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]guanidine;hydroiodide is CCN1CCN(c2ccc(CN=C(N)N)cc2F)CC1.I.
What is the InChIKey of 2-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]guanidine;hydroiodide?
The InChIKey is CFQZHZYQIGWSSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FN5.HI/c1-2-19-5-7-20(8-6-19)13-4-3-11(9-12(13)15)10-18-14(16)17;/h3-4,9H,2,5-8,10H2,1H3,(H4,16,17,18);1H.
What are the key properties of 2-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]guanidine;hydroiodide?
2-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]guanidine;hydroiodide has a molecular weight of 407.28 g/mol, XLogP of 1.36, 4 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]guanidine;hydroiodide is sourced from PubChem (CID 111107704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).