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

C22H40IN5O — CID 111686171

IUPAC1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)N1CCN(CC)CC1)NCC(C)Oc1cccc(C)c1.I
InChIInChI=1S/C22H39N5O.HI/c1-6-23-22(24-16-19(4)27-13-11-26(7-2)12-14-27)25-17-20(5)28-21-10-8-9-18(3)15-21;/h8-10,15,19-20H,6-7,11-14,16-17H2,1-5H3,(H2,23,24,25);1H
InChIKeyUDQCYRQOTIJONT-UHFFFAOYSA-N
MW517.50 g/mol
LogP2.96
Rot. Bonds9

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

1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide (PubChem CID 111686171) has the molecular formula C22H40IN5O and a molecular weight of 517.50 g/mol. Its IUPAC name is 1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide
PubChem CID111686171
Molecular FormulaC22H40IN5O
Molecular Weight517.50 g/mol
Exact Mass517.23
IUPAC Name1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)N1CCN(CC)CC1)NCC(C)Oc1cccc(C)c1.I
InChIInChI=1S/C22H39N5O.HI/c1-6-23-22(24-16-19(4)27-13-11-26(7-2)12-14-27)25-17-20(5)28-21-10-8-9-18(3)15-21;/h8-10,15,19-20H,6-7,11-14,16-17H2,1-5H3,(H2,23,24,25);1H
InChIKeyUDQCYRQOTIJONT-UHFFFAOYSA-N
XLogP2.96
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 ≤ 52.96
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-[2-(4-ethylpiperazin-1-yl)propyl]-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine
CID 109492111
1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111502894
1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 109495648
1-[2-(4-ethylpiperazin-1-yl)propyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine
CID 111682060
1-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide
CID 111685507
2-[[ethylamino-[2-(3-methylphenoxy)propylamino]methylidene]amino]-N-propylacetamide;hydroiodide
CID 111686147
1-ethyl-3-[2-(3-methylphenoxy)propyl]-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111685701
1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111170502
1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-[2-(4-methoxyphenoxy)ethyl]guanidine;hydroiodide
CID 111409982
1-ethyl-3-[2-(3-fluorophenoxy)butyl]-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 109475180
1-ethyl-3-[2-(4-methoxyphenoxy)propyl]-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111787870
3-[[ethylamino-[2-(3-methylphenoxy)propylamino]methylidene]amino]-2,2-dimethylpropanamide;hydroiodide
CID 111685705

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide (CID 111686171) is 1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide is CCN/C(=N\CC(C)N1CCN(CC)CC1)NCC(C)Oc1cccc(C)c1.I.
What is the InChIKey of 1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide?
The InChIKey is UDQCYRQOTIJONT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N5O.HI/c1-6-23-22(24-16-19(4)27-13-11-26(7-2)12-14-27)25-17-20(5)28-21-10-8-9-18(3)15-21;/h8-10,15,19-20H,6-7,11-14,16-17H2,1-5H3,(H2,23,24,25);1H.
What are the key properties of 1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide?
1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide has a molecular weight of 517.50 g/mol, XLogP of 2.96, 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-(4-ethylpiperazin-1-yl)propyl]-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111686171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).