2-methyl-1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-3-(3-phenylpropyl)guanidine;hydroiodide

C24H36IN5 — CID 111199235

IUPAC2-methyl-1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-3-(3-phenylpropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCc1ccccc1)NCc1ccc(CN2CCN(C)CC2)cc1.I
InChIInChI=1S/C24H35N5.HI/c1-25-24(26-14-6-9-21-7-4-3-5-8-21)27-19-22-10-12-23(13-11-22)20-29-17-15-28(2)16-18-29;/h3-5,7-8,10-13H,6,9,14-20H2,1-2H3,(H2,25,26,27);1H
InChIKeyIGVXEENIGJZNDI-UHFFFAOYSA-N
MW521.49 g/mol
LogP3.35
Rot. Bonds8

About 2-methyl-1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-3-(3-phenylpropyl)guanidine;hydroiodide

2-methyl-1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-3-(3-phenylpropyl)guanidine;hydroiodide (PubChem CID 111199235) has the molecular formula C24H36IN5 and a molecular weight of 521.49 g/mol. Its IUPAC name is 2-methyl-1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-3-(3-phenylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-3-(3-phenylpropyl)guanidine;hydroiodide
PubChem CID111199235
Molecular FormulaC24H36IN5
Molecular Weight521.49 g/mol
Exact Mass521.20
IUPAC Name2-methyl-1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-3-(3-phenylpropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCc1ccccc1)NCc1ccc(CN2CCN(C)CC2)cc1.I
InChIInChI=1S/C24H35N5.HI/c1-25-24(26-14-6-9-21-7-4-3-5-8-21)27-19-22-10-12-23(13-11-22)20-29-17-15-28(2)16-18-29;/h3-5,7-8,10-13H,6,9,14-20H2,1-2H3,(H2,25,26,27);1H
InChIKeyIGVXEENIGJZNDI-UHFFFAOYSA-N
XLogP3.35
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.49
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-methyl-1-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111198739
1-benzyl-3-[4-(4-benzylpiperazin-1-yl)butyl]-2-methylguanidine
CID 110954076
1-hexyl-2-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111161716
1-[(2-ethylphenyl)methyl]-2-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111636350
2-methyl-1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111349253
1-(3-butoxypropyl)-2-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111239648
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine
CID 111339085
1-[(2-fluorophenyl)methyl]-2-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111265584
1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-butyl-2-methylguanidine;hydroiodide
CID 111152085
1-(3-ethoxypropyl)-2-methyl-3-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine
CID 111222359
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111404330
2-methyl-1-[2-(4-methylpiperazin-1-yl)propyl]-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111199917

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-3-(3-phenylpropyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-3-(3-phenylpropyl)guanidine;hydroiodide (CID 111199235) is 2-methyl-1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-3-(3-phenylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-3-(3-phenylpropyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-3-(3-phenylpropyl)guanidine;hydroiodide is C/N=C(\NCCCc1ccccc1)NCc1ccc(CN2CCN(C)CC2)cc1.I.
What is the InChIKey of 2-methyl-1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-3-(3-phenylpropyl)guanidine;hydroiodide?
The InChIKey is IGVXEENIGJZNDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5.HI/c1-25-24(26-14-6-9-21-7-4-3-5-8-21)27-19-22-10-12-23(13-11-22)20-29-17-15-28(2)16-18-29;/h3-5,7-8,10-13H,6,9,14-20H2,1-2H3,(H2,25,26,27);1H.
What are the key properties of 2-methyl-1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-3-(3-phenylpropyl)guanidine;hydroiodide?
2-methyl-1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-3-(3-phenylpropyl)guanidine;hydroiodide has a molecular weight of 521.49 g/mol, XLogP of 3.35, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-3-(3-phenylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111199235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).