4-(2-chlorophenyl)-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide

C23H28ClIN6 — CID 111177691

IUPAC4-(2-chlorophenyl)-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1cccc(Cn2ccnc2)c1)N1CCN(c2ccccc2Cl)CC1.I
InChIInChI=1S/C23H27ClN6.HI/c1-25-23(30-13-11-29(12-14-30)22-8-3-2-7-21(22)24)27-16-19-5-4-6-20(15-19)17-28-10-9-26-18-28;/h2-10,15,18H,11-14,16-17H2,1H3,(H,25,27);1H
InChIKeyLZFQXCJMERFTRY-UHFFFAOYSA-N
MW550.88 g/mol
LogP4.10
Rot. Bonds5

About 4-(2-chlorophenyl)-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide

4-(2-chlorophenyl)-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 111177691) has the molecular formula C23H28ClIN6 and a molecular weight of 550.88 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-(2-chlorophenyl)-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
PubChem CID111177691
Molecular FormulaC23H28ClIN6
Molecular Weight550.88 g/mol
Exact Mass550.11
IUPAC Name4-(2-chlorophenyl)-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1cccc(Cn2ccnc2)c1)N1CCN(c2ccccc2Cl)CC1.I
InChIInChI=1S/C23H27ClN6.HI/c1-25-23(30-13-11-29(12-14-30)22-8-3-2-7-21(22)24)27-16-19-5-4-6-20(15-19)17-28-10-9-26-18-28;/h2-10,15,18H,11-14,16-17H2,1H3,(H,25,27);1H
InChIKeyLZFQXCJMERFTRY-UHFFFAOYSA-N
XLogP4.10
TPSA48.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.88
LogP ≤ 54.10
H-Bond Donors ≤ 51
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

4-(4-fluorophenyl)-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-N'-methylpiperazine-1-carboximidamide
CID 111165661
N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111738084
4-(2-chlorophenyl)-N'-methyl-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111177693
4-(4-fluorophenyl)-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-N'-methylpiperazine-1-carboximidamide
CID 111165413
4-(2-hydroxyphenyl)-N'-methyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide
CID 111184626
N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111740617
1-[(4-chlorophenyl)methyl]-3-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine
CID 111131939
N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111740618
N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-N',4-dimethylpiperidine-1-carboximidamide
CID 111210327
N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109450204
1-[2-(3-chlorophenyl)ethyl]-3-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111357533
4-(2-methoxyphenyl)-N'-methyl-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperazine-1-carboximidamide
CID 111133871

Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-(2-chlorophenyl)-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide (CID 111177691) is 4-(2-chlorophenyl)-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-(2-chlorophenyl)-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-(2-chlorophenyl)-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide is C/N=C(\NCc1cccc(Cn2ccnc2)c1)N1CCN(c2ccccc2Cl)CC1.I.
What is the InChIKey of 4-(2-chlorophenyl)-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is LZFQXCJMERFTRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN6.HI/c1-25-23(30-13-11-29(12-14-30)22-8-3-2-7-21(22)24)27-16-19-5-4-6-20(15-19)17-28-10-9-26-18-28;/h2-10,15,18H,11-14,16-17H2,1H3,(H,25,27);1H.
What are the key properties of 4-(2-chlorophenyl)-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide?
4-(2-chlorophenyl)-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 550.88 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111177691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).