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

C22H40IN5O — CID 111686083

IUPAC2-methyl-1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide
SMILESC/N=C(\NCC(C)Oc1cccc(C)c1)NCC(C(C)C)N1CCN(C)CC1.I
InChIInChI=1S/C22H39N5O.HI/c1-17(2)21(27-12-10-26(6)11-13-27)16-25-22(23-5)24-15-19(4)28-20-9-7-8-18(3)14-20;/h7-9,14,17,19,21H,10-13,15-16H2,1-6H3,(H2,23,24,25);1H
InChIKeyPBUIIYOWECPTJY-UHFFFAOYSA-N
MW517.50 g/mol
LogP2.82
Rot. Bonds8

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

2-methyl-1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide (PubChem CID 111686083) has the molecular formula C22H40IN5O and a molecular weight of 517.50 g/mol. Its IUPAC name is 2-methyl-1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide
PubChem CID111686083
Molecular FormulaC22H40IN5O
Molecular Weight517.50 g/mol
Exact Mass517.23
IUPAC Name2-methyl-1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide
SMILESC/N=C(\NCC(C)Oc1cccc(C)c1)NCC(C(C)C)N1CCN(C)CC1.I
InChIInChI=1S/C22H39N5O.HI/c1-17(2)21(27-12-10-26(6)11-13-27)16-25-22(23-5)24-15-19(4)28-20-9-7-8-18(3)14-20;/h7-9,14,17,19,21H,10-13,15-16H2,1-6H3,(H2,23,24,25);1H
InChIKeyPBUIIYOWECPTJY-UHFFFAOYSA-N
XLogP2.82
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.50
LogP ≤ 52.82
H-Bond Donors ≤ 52
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

1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111679775
2-methyl-1-[2-(3-methylphenoxy)propyl]-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111685667
2-methyl-1-[2-(3-methylphenoxy)propyl]-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide
CID 111685379
2-methyl-1-[2-(3-methylphenoxy)propyl]-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111685579
2-methyl-1-[2-(3-methylphenoxy)propyl]-3-(1-thiophen-2-ylethyl)guanidine
CID 111502375
2-methyl-1-[2-(3-methylphenoxy)propyl]-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
CID 111685583
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine
CID 111685206
2-methyl-1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-[(4-methylphenyl)methyl]guanidine
CID 111245065
2-methyl-1-[2-(3-methylphenoxy)propyl]-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111685333
2-methyl-1-[2-(3-methylphenoxy)propyl]-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
CID 111686008
1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide
CID 111679503
2-methyl-1-[2-(3-methylphenoxy)propyl]-3-(thiophen-3-ylmethyl)guanidine
CID 111685520

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide (CID 111686083) is 2-methyl-1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide is C/N=C(\NCC(C)Oc1cccc(C)c1)NCC(C(C)C)N1CCN(C)CC1.I.
What is the InChIKey of 2-methyl-1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide?
The InChIKey is PBUIIYOWECPTJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N5O.HI/c1-17(2)21(27-12-10-26(6)11-13-27)16-25-22(23-5)24-15-19(4)28-20-9-7-8-18(3)14-20;/h7-9,14,17,19,21H,10-13,15-16H2,1-6H3,(H2,23,24,25);1H.
What are the key properties of 2-methyl-1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide?
2-methyl-1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide has a molecular weight of 517.50 g/mol, XLogP of 2.82, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111686083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).