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

C22H40IN5O — CID 111686759

IUPAC1-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)CN1CCN(C)CC1)NCC(C)Oc1ccccc1C.I
InChIInChI=1S/C22H39N5O.HI/c1-6-23-22(24-15-18(2)17-27-13-11-26(5)12-14-27)25-16-20(4)28-21-10-8-7-9-19(21)3;/h7-10,18,20H,6,11-17H2,1-5H3,(H2,23,24,25);1H
InChIKeyKPWJVWOWWDPBIY-UHFFFAOYSA-N
MW517.50 g/mol
LogP2.82
Rot. Bonds9

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

1-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide (PubChem CID 111686759) has the molecular formula C22H40IN5O and a molecular weight of 517.50 g/mol. Its IUPAC name is 1-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide
PubChem CID111686759
Molecular FormulaC22H40IN5O
Molecular Weight517.50 g/mol
Exact Mass517.23
IUPAC Name1-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)CN1CCN(C)CC1)NCC(C)Oc1ccccc1C.I
InChIInChI=1S/C22H39N5O.HI/c1-6-23-22(24-15-18(2)17-27-13-11-26(5)12-14-27)25-16-20(4)28-21-10-8-7-9-19(21)3;/h7-10,18,20H,6,11-17H2,1-5H3,(H2,23,24,25);1H
InChIKeyKPWJVWOWWDPBIY-UHFFFAOYSA-N
XLogP2.82
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
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-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-[2-(2-methylphenoxy)propyl]guanidine
CID 111687190
1-ethyl-3-[2-(4-fluorophenoxy)propyl]-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine
CID 111678342
1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111681567
1-(2,2-diphenylethyl)-3-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111356841
1-ethyl-3-[2-(2-methoxyphenoxy)propyl]-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine
CID 111683676
1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide
CID 111687213
N-ethyl-2-[[ethylamino-[2-(2-methylphenoxy)propylamino]methylidene]amino]acetamide;hydroiodide
CID 111686449
1-ethyl-3-[2-(2-methylphenoxy)propyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111686307
1-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-[2-(3-methylphenyl)propyl]guanidine
CID 111659673
1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine
CID 111588793
1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-[2-(2-methylphenoxy)propyl]guanidine
CID 111687214
2-methyl-1-[2-(2-methylphenoxy)propyl]-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111686957

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide (CID 111686759) is 1-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide is CCN/C(=N\CC(C)CN1CCN(C)CC1)NCC(C)Oc1ccccc1C.I.
What is the InChIKey of 1-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide?
The InChIKey is KPWJVWOWWDPBIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N5O.HI/c1-6-23-22(24-15-18(2)17-27-13-11-26(5)12-14-27)25-16-20(4)28-21-10-8-7-9-19(21)3;/h7-10,18,20H,6,11-17H2,1-5H3,(H2,23,24,25);1H.
What are the key properties of 1-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide?
1-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide has a molecular weight of 517.50 g/mol, XLogP of 2.82, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111686759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).