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

C21H38IN5 — CID 111178101

IUPAC1-ethyl-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-2-(2-methylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)C)NCCCN1CCN(C)CC1c1ccccc1.I
InChIInChI=1S/C21H37N5.HI/c1-5-22-21(24-16-18(2)3)23-12-9-13-26-15-14-25(4)17-20(26)19-10-7-6-8-11-19;/h6-8,10-11,18,20H,5,9,12-17H2,1-4H3,(H2,22,23,24);1H
InChIKeyVXJCORPZZXWZHL-UHFFFAOYSA-N
MW487.47 g/mol
LogP3.19
Rot. Bonds8

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

1-ethyl-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-2-(2-methylpropyl)guanidine;hydroiodide (PubChem CID 111178101) has the molecular formula C21H38IN5 and a molecular weight of 487.47 g/mol. Its IUPAC name is 1-ethyl-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-2-(2-methylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-2-(2-methylpropyl)guanidine;hydroiodide
PubChem CID111178101
Molecular FormulaC21H38IN5
Molecular Weight487.47 g/mol
Exact Mass487.22
IUPAC Name1-ethyl-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-2-(2-methylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)C)NCCCN1CCN(C)CC1c1ccccc1.I
InChIInChI=1S/C21H37N5.HI/c1-5-22-21(24-16-18(2)3)23-12-9-13-26-15-14-25(4)17-20(26)19-10-7-6-8-11-19;/h6-8,10-11,18,20H,5,9,12-17H2,1-4H3,(H2,22,23,24);1H
InChIKeyVXJCORPZZXWZHL-UHFFFAOYSA-N
XLogP3.19
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.47
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111021036
1-ethyl-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-2-propylguanidine
CID 111226835
1-ethyl-3-(2-methoxyethyl)-2-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 110939947
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-[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
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-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111522789
2-methyl-1-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
CID 111369320
1-[(3-fluorophenyl)methyl]-2-methyl-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]guanidine
CID 111876579
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111340038

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-2-(2-methylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-2-(2-methylpropyl)guanidine;hydroiodide (CID 111178101) is 1-ethyl-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-2-(2-methylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-2-(2-methylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-2-(2-methylpropyl)guanidine;hydroiodide is CCN/C(=N\CC(C)C)NCCCN1CCN(C)CC1c1ccccc1.I.
What is the InChIKey of 1-ethyl-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-2-(2-methylpropyl)guanidine;hydroiodide?
The InChIKey is VXJCORPZZXWZHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N5.HI/c1-5-22-21(24-16-18(2)3)23-12-9-13-26-15-14-25(4)17-20(26)19-10-7-6-8-11-19;/h6-8,10-11,18,20H,5,9,12-17H2,1-4H3,(H2,22,23,24);1H.
What are the key properties of 1-ethyl-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-2-(2-methylpropyl)guanidine;hydroiodide?
1-ethyl-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-2-(2-methylpropyl)guanidine;hydroiodide has a molecular weight of 487.47 g/mol, XLogP of 3.19, 8 rotatable bonds, 2 hydrogen bond donors, and 3 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-methylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111178101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).