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

C23H49IN6O — CID 111936878

IUPAC1-ethyl-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)CN1CCN(C)CC1)NCC(C(CC)CC)N1CCOCC1.I
InChIInChI=1S/C23H48N6O.HI/c1-6-21(7-2)22(29-13-15-30-16-14-29)18-26-23(24-8-3)25-17-20(4)19-28-11-9-27(5)10-12-28;/h20-22H,6-19H2,1-5H3,(H2,24,25,26);1H
InChIKeyTVEZKEOSQYBKFP-UHFFFAOYSA-N
MW552.59 g/mol
LogP2.18
Rot. Bonds11

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

1-ethyl-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111936878) has the molecular formula C23H49IN6O and a molecular weight of 552.59 g/mol. Its IUPAC name is 1-ethyl-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
PubChem CID111936878
Molecular FormulaC23H49IN6O
Molecular Weight552.59 g/mol
Exact Mass552.30
IUPAC Name1-ethyl-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)CN1CCN(C)CC1)NCC(C(CC)CC)N1CCOCC1.I
InChIInChI=1S/C23H48N6O.HI/c1-6-21(7-2)22(29-13-15-30-16-14-29)18-26-23(24-8-3)25-17-20(4)19-28-11-9-27(5)10-12-28;/h20-22H,6-19H2,1-5H3,(H2,24,25,26);1H
InChIKeyTVEZKEOSQYBKFP-UHFFFAOYSA-N
XLogP2.18
TPSA55.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.59
LogP ≤ 52.18
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-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide
CID 111935992
1-ethyl-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-[2-(4-ethylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111936692
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-(2-ethylhexyl)-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111127760
1-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-propan-2-ylguanidine;hydroiodide
CID 111124980
1-ethyl-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-(2-methoxy-2-methylpropyl)guanidine;hydroiodide
CID 111607470
1-ethyl-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-(2-methoxy-2-methylpropyl)guanidine
CID 111607471
1-(2,2-diphenylethyl)-3-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111356841
1-ethyl-2-(2-methyl-3-morpholin-4-ylpropyl)-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111840470
1-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474056
1-ethyl-2-(2-methyl-3-piperidin-1-ylpropyl)-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111284748
1-ethyl-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-[(1-hydroxycyclopentyl)methyl]guanidine;hydroiodide
CID 111998804

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide (CID 111936878) is 1-ethyl-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide is CCN/C(=N\CC(C)CN1CCN(C)CC1)NCC(C(CC)CC)N1CCOCC1.I.
What is the InChIKey of 1-ethyl-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide?
The InChIKey is TVEZKEOSQYBKFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H48N6O.HI/c1-6-21(7-2)22(29-13-15-30-16-14-29)18-26-23(24-8-3)25-17-20(4)19-28-11-9-27(5)10-12-28;/h20-22H,6-19H2,1-5H3,(H2,24,25,26);1H.
What are the key properties of 1-ethyl-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide?
1-ethyl-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 552.59 g/mol, XLogP of 2.18, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111936878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).