N-ethyl-4-(2-fluorophenyl)-N'-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide

C23H29FIN7 — CID 111148945

IUPACN-ethyl-4-(2-fluorophenyl)-N'-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(Cn2cncn2)c1)N1CCN(c2ccccc2F)CC1.I
InChIInChI=1S/C23H28FN7.HI/c1-2-26-23(30-12-10-29(11-13-30)22-9-4-3-8-21(22)24)27-15-19-6-5-7-20(14-19)16-31-18-25-17-28-31;/h3-9,14,17-18H,2,10-13,15-16H2,1H3,(H,26,27);1H
InChIKeyUNLOJZFRIPRWHM-UHFFFAOYSA-N
MW549.44 g/mol
LogP3.37
Rot. Bonds6

About N-ethyl-4-(2-fluorophenyl)-N'-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide

N-ethyl-4-(2-fluorophenyl)-N'-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 111148945) has the molecular formula C23H29FIN7 and a molecular weight of 549.44 g/mol. Its IUPAC name is N-ethyl-4-(2-fluorophenyl)-N'-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-4-(2-fluorophenyl)-N'-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
PubChem CID111148945
Molecular FormulaC23H29FIN7
Molecular Weight549.44 g/mol
Exact Mass549.15
IUPAC NameN-ethyl-4-(2-fluorophenyl)-N'-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(Cn2cncn2)c1)N1CCN(c2ccccc2F)CC1.I
InChIInChI=1S/C23H28FN7.HI/c1-2-26-23(30-12-10-29(11-13-30)22-9-4-3-8-21(22)24)27-15-19-6-5-7-20(14-19)16-31-18-25-17-28-31;/h3-9,14,17-18H,2,10-13,15-16H2,1H3,(H,26,27);1H
InChIKeyUNLOJZFRIPRWHM-UHFFFAOYSA-N
XLogP3.37
TPSA61.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.44
LogP ≤ 53.37
H-Bond Donors ≤ 51
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

N-ethyl-4-(2-methoxyphenyl)-N'-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperazine-1-carboximidamide
CID 111133537
N-ethyl-3-[[[ethylamino-[4-(2-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide
CID 111148264
N-ethyl-4-(2-fluorophenyl)-N'-[(4-hydroxyphenyl)methyl]piperazine-1-carboximidamide
CID 111148363
N-[3-[[[ethylamino-[4-(2-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]phenyl]acetamide
CID 111148365
N-ethyl-4-(2-fluorophenyl)-N'-[[3-(methylsulfamoyl)phenyl]methyl]piperazine-1-carboximidamide
CID 111148829
N-ethyl-6,7-dimethoxy-N'-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 111268794
2-[3-[[[ethylamino-[4-(2-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111983734
N-ethyl-4-(2-fluorophenyl)-N'-[(2-methoxy-4-pyridinyl)methyl]piperazine-1-carboximidamide
CID 111149062
4-(2-methoxyphenyl)-N'-methyl-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperazine-1-carboximidamide
CID 111133871
N-ethyl-4-(2-fluorophenyl)-N'-[(6-methyl-2-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111149241
N-ethyl-4-(2-hydroxyphenyl)-N'-[[3-(morpholin-4-ylmethyl)phenyl]methyl]piperazine-1-carboximidamide
CID 111184592
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111921247

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-(2-fluorophenyl)-N'-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-4-(2-fluorophenyl)-N'-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide (CID 111148945) is N-ethyl-4-(2-fluorophenyl)-N'-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-4-(2-fluorophenyl)-N'-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-4-(2-fluorophenyl)-N'-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1cccc(Cn2cncn2)c1)N1CCN(c2ccccc2F)CC1.I.
What is the InChIKey of N-ethyl-4-(2-fluorophenyl)-N'-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide?
The InChIKey is UNLOJZFRIPRWHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN7.HI/c1-2-26-23(30-12-10-29(11-13-30)22-9-4-3-8-21(22)24)27-15-19-6-5-7-20(14-19)16-31-18-25-17-28-31;/h3-9,14,17-18H,2,10-13,15-16H2,1H3,(H,26,27);1H.
What are the key properties of N-ethyl-4-(2-fluorophenyl)-N'-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide?
N-ethyl-4-(2-fluorophenyl)-N'-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 549.44 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-(2-fluorophenyl)-N'-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111148945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).