2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-1-(2-phenylethyl)guanidine;hydroiodide

C19H34IN5 — CID 111042356

IUPAC2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-1-(2-phenylethyl)guanidine;hydroiodide
SMILESCC(C)C(C/N=C(\N)NCCc1ccccc1)N1CCN(C)CC1.I
InChIInChI=1S/C19H33N5.HI/c1-16(2)18(24-13-11-23(3)12-14-24)15-22-19(20)21-10-9-17-7-5-4-6-8-17;/h4-8,16,18H,9-15H2,1-3H3,(H3,20,21,22);1H
InChIKeyOAWZIFTWWQMXBH-UHFFFAOYSA-N
MW459.42 g/mol
LogP2.02
Rot. Bonds7

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

2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-1-(2-phenylethyl)guanidine;hydroiodide (PubChem CID 111042356) has the molecular formula C19H34IN5 and a molecular weight of 459.42 g/mol. Its IUPAC name is 2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-1-(2-phenylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-1-(2-phenylethyl)guanidine;hydroiodide
PubChem CID111042356
Molecular FormulaC19H34IN5
Molecular Weight459.42 g/mol
Exact Mass459.19
IUPAC Name2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-1-(2-phenylethyl)guanidine;hydroiodide
SMILESCC(C)C(C/N=C(\N)NCCc1ccccc1)N1CCN(C)CC1.I
InChIInChI=1S/C19H33N5.HI/c1-16(2)18(24-13-11-23(3)12-14-24)15-22-19(20)21-10-9-17-7-5-4-6-8-17;/h4-8,16,18H,9-15H2,1-3H3,(H3,20,21,22);1H
InChIKeyOAWZIFTWWQMXBH-UHFFFAOYSA-N
XLogP2.02
TPSA56.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.42
LogP ≤ 52.02
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-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(2-phenylethyl)guanidine
CID 111135005
2-[2-(1-methylpiperidin-4-yl)ethyl]-1-(2-phenylethyl)guanidine;hydroiodide
CID 111085392
1,2-bis(2-phenylethyl)guanidine
CID 111022877
1-(2-phenylethyl)-2-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111034753
2-(3-methylbutyl)-1-(2-phenylethyl)guanidine
CID 111022873
2-(2-hydroxy-3-morpholin-4-ylpropyl)-1-(2-phenylethyl)guanidine;hydroiodide
CID 111032233
2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide
CID 111049009
2-[2-(4-methylpiperazin-1-yl)propyl]-1-phenylguanidine;hydroiodide
CID 110935137
2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111042416
1-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111349583
2-[2-[benzyl(methyl)amino]ethyl]-1-(2-phenylethyl)guanidine
CID 111078707
2-[3-(4-benzylpiperazin-1-yl)propyl]-1-(2-phenylethyl)guanidine
CID 111059119

Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-1-(2-phenylethyl)guanidine;hydroiodide?
The IUPAC name of 2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-1-(2-phenylethyl)guanidine;hydroiodide (CID 111042356) is 2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-1-(2-phenylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-1-(2-phenylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-1-(2-phenylethyl)guanidine;hydroiodide is CC(C)C(C/N=C(\N)NCCc1ccccc1)N1CCN(C)CC1.I.
What is the InChIKey of 2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-1-(2-phenylethyl)guanidine;hydroiodide?
The InChIKey is OAWZIFTWWQMXBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N5.HI/c1-16(2)18(24-13-11-23(3)12-14-24)15-22-19(20)21-10-9-17-7-5-4-6-8-17;/h4-8,16,18H,9-15H2,1-3H3,(H3,20,21,22);1H.
What are the key properties of 2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-1-(2-phenylethyl)guanidine;hydroiodide?
2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-1-(2-phenylethyl)guanidine;hydroiodide has a molecular weight of 459.42 g/mol, XLogP of 2.02, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-1-(2-phenylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111042356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).