1-cyclopropyl-1-methyl-2-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide

C23H32IN5 — CID 110030146

IUPAC1-cyclopropyl-1-methyl-2-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
SMILESCN(/C(N)=N/Cc1ccccc1CN1CCN(c2ccccc2)CC1)C1CC1.I
InChIInChI=1S/C23H31N5.HI/c1-26(21-11-12-21)23(24)25-17-19-7-5-6-8-20(19)18-27-13-15-28(16-14-27)22-9-3-2-4-10-22;/h2-10,21H,11-18H2,1H3,(H2,24,25);1H
InChIKeyZKNJNBPGTJSTQM-UHFFFAOYSA-N
MW505.45 g/mol
LogP3.54
Rot. Bonds6

About 1-cyclopropyl-1-methyl-2-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide

1-cyclopropyl-1-methyl-2-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide (PubChem CID 110030146) has the molecular formula C23H32IN5 and a molecular weight of 505.45 g/mol. Its IUPAC name is 1-cyclopropyl-1-methyl-2-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-cyclopropyl-1-methyl-2-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
PubChem CID110030146
Molecular FormulaC23H32IN5
Molecular Weight505.45 g/mol
Exact Mass505.17
IUPAC Name1-cyclopropyl-1-methyl-2-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
SMILESCN(/C(N)=N/Cc1ccccc1CN1CCN(c2ccccc2)CC1)C1CC1.I
InChIInChI=1S/C23H31N5.HI/c1-26(21-11-12-21)23(24)25-17-19-7-5-6-8-20(19)18-27-13-15-28(16-14-27)22-9-3-2-4-10-22;/h2-10,21H,11-18H2,1H3,(H2,24,25);1H
InChIKeyZKNJNBPGTJSTQM-UHFFFAOYSA-N
XLogP3.54
TPSA48.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.45
LogP ≤ 53.54
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

1-cyclopropyl-1-methyl-2-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 110029535
1-cyclopropyl-2-[[2-(methoxymethyl)phenyl]methyl]-1-methylguanidine;hydroiodide
CID 110029984
1-cyclopropyl-1-methyl-2-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine
CID 110029979
1-cyclopropyl-1-methyl-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
CID 110030229
1-cyclopropyl-1-methyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 110029615
1-cyclopropyl-1-methyl-2-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 110030335
1-(2-methoxyphenyl)-2-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]guanidine
CID 111061867
1-cyclopropyl-2-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-1-methylguanidine;hydroiodide
CID 110029609
3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 109386916
1-cyclopropyl-2-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-1-methylguanidine;hydroiodide
CID 110031138
2-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111061885
1-cyclopropyl-1-methyl-2-(quinolin-8-ylmethyl)guanidine;hydroiodide
CID 110030751

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-1-methyl-2-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-cyclopropyl-1-methyl-2-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide (CID 110030146) is 1-cyclopropyl-1-methyl-2-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-cyclopropyl-1-methyl-2-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-cyclopropyl-1-methyl-2-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide is CN(/C(N)=N/Cc1ccccc1CN1CCN(c2ccccc2)CC1)C1CC1.I.
What is the InChIKey of 1-cyclopropyl-1-methyl-2-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?
The InChIKey is ZKNJNBPGTJSTQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5.HI/c1-26(21-11-12-21)23(24)25-17-19-7-5-6-8-20(19)18-27-13-15-28(16-14-27)22-9-3-2-4-10-22;/h2-10,21H,11-18H2,1H3,(H2,24,25);1H.
What are the key properties of 1-cyclopropyl-1-methyl-2-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?
1-cyclopropyl-1-methyl-2-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide has a molecular weight of 505.45 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-1-methyl-2-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 110030146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).