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

C20H36IN5O — CID 110939947

IUPAC1-ethyl-3-(2-methoxyethyl)-2-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCN1CCN(C)CC1c1ccccc1)NCCOC.I
InChIInChI=1S/C20H35N5O.HI/c1-4-21-20(23-12-16-26-3)22-11-8-13-25-15-14-24(2)17-19(25)18-9-6-5-7-10-18;/h5-7,9-10,19H,4,8,11-17H2,1-3H3,(H2,21,22,23);1H
InChIKeyKQMZFSYHIJHBFO-UHFFFAOYSA-N
MW489.45 g/mol
LogP2.18
Rot. Bonds9

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

1-ethyl-3-(2-methoxyethyl)-2-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 110939947) has the molecular formula C20H36IN5O and a molecular weight of 489.45 g/mol. Its IUPAC name is 1-ethyl-3-(2-methoxyethyl)-2-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(2-methoxyethyl)-2-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
PubChem CID110939947
Molecular FormulaC20H36IN5O
Molecular Weight489.45 g/mol
Exact Mass489.20
IUPAC Name1-ethyl-3-(2-methoxyethyl)-2-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCN1CCN(C)CC1c1ccccc1)NCCOC.I
InChIInChI=1S/C20H35N5O.HI/c1-4-21-20(23-12-16-26-3)22-11-8-13-25-15-14-24(2)17-19(25)18-9-6-5-7-10-18;/h5-7,9-10,19H,4,8,11-17H2,1-3H3,(H2,21,22,23);1H
InChIKeyKQMZFSYHIJHBFO-UHFFFAOYSA-N
XLogP2.18
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.45
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-propylguanidine
CID 111226835
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-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111146370
N-ethyl-3-(2-methoxyethoxymethyl)-N'-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111747864
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-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111021036
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-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111522789
1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111655847
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-[4-(4-phenylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 110940489
1-ethyl-3-(2-methoxyethyl)-2-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 110941905

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-methoxyethyl)-2-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(2-methoxyethyl)-2-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide (CID 110939947) is 1-ethyl-3-(2-methoxyethyl)-2-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(2-methoxyethyl)-2-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(2-methoxyethyl)-2-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide is CCN/C(=N\CCCN1CCN(C)CC1c1ccccc1)NCCOC.I.
What is the InChIKey of 1-ethyl-3-(2-methoxyethyl)-2-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide?
The InChIKey is KQMZFSYHIJHBFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5O.HI/c1-4-21-20(23-12-16-26-3)22-11-8-13-25-15-14-24(2)17-19(25)18-9-6-5-7-10-18;/h5-7,9-10,19H,4,8,11-17H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 1-ethyl-3-(2-methoxyethyl)-2-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide?
1-ethyl-3-(2-methoxyethyl)-2-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 489.45 g/mol, XLogP of 2.18, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-methoxyethyl)-2-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 110939947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).