1-ethyl-2-(2-morpholin-4-ylpropyl)-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine;hydroiodide

C24H43IN6O — CID 111021240

IUPAC1-ethyl-2-(2-morpholin-4-ylpropyl)-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)N1CCOCC1)NCCCCN1CCN(c2ccccc2)CC1.I
InChIInChI=1S/C24H42N6O.HI/c1-3-25-24(27-21-22(2)29-17-19-31-20-18-29)26-11-7-8-12-28-13-15-30(16-14-28)23-9-5-4-6-10-23;/h4-6,9-10,22H,3,7-8,11-21H2,1-2H3,(H2,25,26,27);1H
InChIKeyREDGOQXDUGPUPE-UHFFFAOYSA-N
MW558.55 g/mol
LogP2.48
Rot. Bonds10

About 1-ethyl-2-(2-morpholin-4-ylpropyl)-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine;hydroiodide

1-ethyl-2-(2-morpholin-4-ylpropyl)-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine;hydroiodide (PubChem CID 111021240) has the molecular formula C24H43IN6O and a molecular weight of 558.55 g/mol. Its IUPAC name is 1-ethyl-2-(2-morpholin-4-ylpropyl)-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-(2-morpholin-4-ylpropyl)-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine;hydroiodide
PubChem CID111021240
Molecular FormulaC24H43IN6O
Molecular Weight558.55 g/mol
Exact Mass558.25
IUPAC Name1-ethyl-2-(2-morpholin-4-ylpropyl)-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)N1CCOCC1)NCCCCN1CCN(c2ccccc2)CC1.I
InChIInChI=1S/C24H42N6O.HI/c1-3-25-24(27-21-22(2)29-17-19-31-20-18-29)26-11-7-8-12-28-13-15-30(16-14-28)23-9-5-4-6-10-23;/h4-6,9-10,22H,3,7-8,11-21H2,1-2H3,(H2,25,26,27);1H
InChIKeyREDGOQXDUGPUPE-UHFFFAOYSA-N
XLogP2.48
TPSA55.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.55
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111021952
1-ethyl-2-(2-morpholin-4-ylpropyl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111022096
1-ethyl-2-(2-morpholin-4-ylpropyl)-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine
CID 111021397
1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine
CID 111021679
1-(3-anilinopropyl)-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111021154
2-(2,2-diphenylethyl)-1-ethyl-3-(4-morpholin-4-ylbutyl)guanidine
CID 111357126
N-[2-[[N-ethyl-N'-(2-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111021180
1-(3-morpholin-4-ylpropyl)-2-[2-(4-phenylpiperazin-1-yl)propyl]guanidine
CID 111061757
1-ethyl-2-[2-(4-phenylpiperazin-1-yl)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109473892
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine
CID 110971961
1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine
CID 111021067
1-ethyl-3-(3-morpholin-4-ylpropyl)-2-(2-phenoxypropyl)guanidine;hydroiodide
CID 111547812

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(2-morpholin-4-ylpropyl)-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-(2-morpholin-4-ylpropyl)-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine;hydroiodide (CID 111021240) is 1-ethyl-2-(2-morpholin-4-ylpropyl)-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-(2-morpholin-4-ylpropyl)-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-(2-morpholin-4-ylpropyl)-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine;hydroiodide is CCN/C(=N\CC(C)N1CCOCC1)NCCCCN1CCN(c2ccccc2)CC1.I.
What is the InChIKey of 1-ethyl-2-(2-morpholin-4-ylpropyl)-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine;hydroiodide?
The InChIKey is REDGOQXDUGPUPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42N6O.HI/c1-3-25-24(27-21-22(2)29-17-19-31-20-18-29)26-11-7-8-12-28-13-15-30(16-14-28)23-9-5-4-6-10-23;/h4-6,9-10,22H,3,7-8,11-21H2,1-2H3,(H2,25,26,27);1H.
What are the key properties of 1-ethyl-2-(2-morpholin-4-ylpropyl)-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine;hydroiodide?
1-ethyl-2-(2-morpholin-4-ylpropyl)-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine;hydroiodide has a molecular weight of 558.55 g/mol, XLogP of 2.48, 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-morpholin-4-ylpropyl)-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine;hydroiodide is sourced from PubChem (CID 111021240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).