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

C24H43IN6O — CID 111021036

IUPAC1-ethyl-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)N1CCOCC1)NCCCN1CCN(C)CC1c1ccccc1.I
InChIInChI=1S/C24H42N6O.HI/c1-4-25-24(27-19-21(2)29-15-17-31-18-16-29)26-11-8-12-30-14-13-28(3)20-23(30)22-9-6-5-7-10-22;/h5-7,9-10,21,23H,4,8,11-20H2,1-3H3,(H2,25,26,27);1H
InChIKeyMHKXFRHDUIKSQV-UHFFFAOYSA-N
MW558.55 g/mol
LogP2.26
Rot. Bonds9

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

1-ethyl-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide (PubChem CID 111021036) has the molecular formula C24H43IN6O and a molecular weight of 558.55 g/mol. Its IUPAC name is 1-ethyl-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide
PubChem CID111021036
Molecular FormulaC24H43IN6O
Molecular Weight558.55 g/mol
Exact Mass558.25
IUPAC Name1-ethyl-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)N1CCOCC1)NCCCN1CCN(C)CC1c1ccccc1.I
InChIInChI=1S/C24H42N6O.HI/c1-4-25-24(27-19-21(2)29-15-17-31-18-16-29)26-11-8-12-30-14-13-28(3)20-23(30)22-9-6-5-7-10-22;/h5-7,9-10,21,23H,4,8,11-20H2,1-3H3,(H2,25,26,27);1H
InChIKeyMHKXFRHDUIKSQV-UHFFFAOYSA-N
XLogP2.26
TPSA55.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.55
LogP ≤ 52.26
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-methyl-2-phenylpiperazin-1-yl)propyl]-2-(2-methylpropyl)guanidine;hydroiodide
CID 111178101
1-ethyl-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-2-propylguanidine
CID 111226835
1-(3-anilinopropyl)-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111021154
1-ethyl-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111584784
1-ethyl-3-(2-methoxyethyl)-2-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 110939947
1-ethyl-2-(2-morpholin-4-ylpropyl)-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111021240
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 109430580
1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111534229
1-ethyl-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111146370
1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111655847
N-[2-[[N-ethyl-N'-(2-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111021180
1-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]-3-(3-phenylpropyl)guanidine
CID 111198488

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide (CID 111021036) is 1-ethyl-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide is CCN/C(=N\CC(C)N1CCOCC1)NCCCN1CCN(C)CC1c1ccccc1.I.
What is the InChIKey of 1-ethyl-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide?
The InChIKey is MHKXFRHDUIKSQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42N6O.HI/c1-4-25-24(27-19-21(2)29-15-17-31-18-16-29)26-11-8-12-30-14-13-28(3)20-23(30)22-9-6-5-7-10-22;/h5-7,9-10,21,23H,4,8,11-20H2,1-3H3,(H2,25,26,27);1H.
What are the key properties of 1-ethyl-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide?
1-ethyl-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide has a molecular weight of 558.55 g/mol, XLogP of 2.26, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111021036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).