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

C20H36IN5O — CID 111686957

IUPAC2-methyl-1-[2-(2-methylphenoxy)propyl]-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
SMILESC/N=C(\NCC(C)Oc1ccccc1C)NCC(C)N1CCN(C)CC1.I
InChIInChI=1S/C20H35N5O.HI/c1-16-8-6-7-9-19(16)26-18(3)15-23-20(21-4)22-14-17(2)25-12-10-24(5)11-13-25;/h6-9,17-18H,10-15H2,1-5H3,(H2,21,22,23);1H
InChIKeyUOWKCPVZGOSZDH-UHFFFAOYSA-N
MW489.45 g/mol
LogP2.18
Rot. Bonds7

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

2-methyl-1-[2-(2-methylphenoxy)propyl]-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111686957) has the molecular formula C20H36IN5O and a molecular weight of 489.45 g/mol. Its IUPAC name is 2-methyl-1-[2-(2-methylphenoxy)propyl]-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[2-(2-methylphenoxy)propyl]-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
PubChem CID111686957
Molecular FormulaC20H36IN5O
Molecular Weight489.45 g/mol
Exact Mass489.20
IUPAC Name2-methyl-1-[2-(2-methylphenoxy)propyl]-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
SMILESC/N=C(\NCC(C)Oc1ccccc1C)NCC(C)N1CCN(C)CC1.I
InChIInChI=1S/C20H35N5O.HI/c1-16-8-6-7-9-19(16)26-18(3)15-23-20(21-4)22-14-17(2)25-12-10-24(5)11-13-25;/h6-9,17-18H,10-15H2,1-5H3,(H2,21,22,23);1H
InChIKeyUOWKCPVZGOSZDH-UHFFFAOYSA-N
XLogP2.18
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.45
LogP ≤ 52.18
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

2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-[2-(2-methylphenoxy)propyl]guanidine
CID 111686690
1-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-[2-(2-methylphenoxy)propyl]guanidine
CID 111687190
2-methyl-1-[2-(4-methylpiperazin-1-yl)propyl]-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111343334
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide
CID 111503100
1-(2-methoxyethyl)-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide
CID 111491769
2-methyl-1-[2-(2-methylphenoxy)propyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111503360
1-butyl-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine
CID 111502965
1-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide
CID 111686759
1-[[2-(methoxymethyl)phenyl]methyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide
CID 111686723
2-methyl-1-[2-(4-methylpiperazin-1-yl)propyl]-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111199917
2-methyl-1-[2-(2-methylphenoxy)propyl]-3-[2-(2-methylpropoxy)ethyl]guanidine;hydroiodide
CID 111686257
2-(2-methylphenoxy)-N-[(2R)-2-(4-methylpiperazin-1-yl)propyl]acetamide
CID 95604367

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(2-methylphenoxy)propyl]-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[2-(2-methylphenoxy)propyl]-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide (CID 111686957) is 2-methyl-1-[2-(2-methylphenoxy)propyl]-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[2-(2-methylphenoxy)propyl]-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[2-(2-methylphenoxy)propyl]-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide is C/N=C(\NCC(C)Oc1ccccc1C)NCC(C)N1CCN(C)CC1.I.
What is the InChIKey of 2-methyl-1-[2-(2-methylphenoxy)propyl]-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide?
The InChIKey is UOWKCPVZGOSZDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5O.HI/c1-16-8-6-7-9-19(16)26-18(3)15-23-20(21-4)22-14-17(2)25-12-10-24(5)11-13-25;/h6-9,17-18H,10-15H2,1-5H3,(H2,21,22,23);1H.
What are the key properties of 2-methyl-1-[2-(2-methylphenoxy)propyl]-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide?
2-methyl-1-[2-(2-methylphenoxy)propyl]-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 489.45 g/mol, XLogP of 2.18, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(2-methylphenoxy)propyl]-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111686957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).