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

C22H47IN6O — CID 111935992

IUPAC1-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)CN1CCN(C)CC1)NCC(CC(C)C)N1CCOCC1.I
InChIInChI=1S/C22H46N6O.HI/c1-6-23-22(24-16-20(4)18-27-9-7-26(5)8-10-27)25-17-21(15-19(2)3)28-11-13-29-14-12-28;/h19-21H,6-18H2,1-5H3,(H2,23,24,25);1H
InChIKeyZDRDUOJSTFALAG-UHFFFAOYSA-N
MW538.56 g/mol
LogP1.79
Rot. Bonds10

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

1-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide (PubChem CID 111935992) has the molecular formula C22H47IN6O and a molecular weight of 538.56 g/mol. Its IUPAC name is 1-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide
PubChem CID111935992
Molecular FormulaC22H47IN6O
Molecular Weight538.56 g/mol
Exact Mass538.29
IUPAC Name1-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)CN1CCN(C)CC1)NCC(CC(C)C)N1CCOCC1.I
InChIInChI=1S/C22H46N6O.HI/c1-6-23-22(24-16-20(4)18-27-9-7-26(5)8-10-27)25-17-21(15-19(2)3)28-11-13-29-14-12-28;/h19-21H,6-18H2,1-5H3,(H2,23,24,25);1H
InChIKeyZDRDUOJSTFALAG-UHFFFAOYSA-N
XLogP1.79
TPSA55.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.56
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111936878
1-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111284728
1-ethyl-3-(4-methyl-2-pyrrolidin-1-ylpentyl)-2-(2-morpholin-4-ylpropyl)guanidine
CID 111022093
1-ethyl-2-(4-methyl-2-morpholin-4-ylpentyl)-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111188064
1-ethyl-2-(2-methoxy-2-methylpropyl)-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine
CID 111607023
1-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-propan-2-ylguanidine;hydroiodide
CID 111124980
1-ethyl-2-(4-methyl-2-morpholin-4-ylpentyl)-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide
CID 111935040
1-ethyl-2-[(1-hydroxycyclohexyl)methyl]-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide
CID 111998706
1-ethyl-3-(2-ethylhexyl)-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111127760
1-(2,2-diphenylethyl)-3-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111356841
1-ethyl-3-(3-methylbutan-2-yl)-2-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide
CID 111002772
1-ethyl-2-(2-methyl-3-morpholin-4-ylpropyl)-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111840470

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide (CID 111935992) is 1-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide is CCN/C(=N\CC(C)CN1CCN(C)CC1)NCC(CC(C)C)N1CCOCC1.I.
What is the InChIKey of 1-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide?
The InChIKey is ZDRDUOJSTFALAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H46N6O.HI/c1-6-23-22(24-16-20(4)18-27-9-7-26(5)8-10-27)25-17-21(15-19(2)3)28-11-13-29-14-12-28;/h19-21H,6-18H2,1-5H3,(H2,23,24,25);1H.
What are the key properties of 1-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide?
1-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide has a molecular weight of 538.56 g/mol, XLogP of 1.79, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide is sourced from PubChem (CID 111935992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).