1-(2-ethoxyethyl)-2-methyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine;hydroiodide

C21H38IN5O — CID 111895104

IUPAC1-(2-ethoxyethyl)-2-methyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine;hydroiodide
SMILESCCOCCN/C(=N\C)NCCCCN1CCN(c2cccc(C)c2)CC1.I
InChIInChI=1S/C21H37N5O.HI/c1-4-27-17-11-24-21(22-3)23-10-5-6-12-25-13-15-26(16-14-25)20-9-7-8-19(2)18-20;/h7-9,18H,4-6,10-17H2,1-3H3,(H2,22,23,24);1H
InChIKeyFIIZFBJUPSZIEH-UHFFFAOYSA-N
MW503.47 g/mol
LogP2.72
Rot. Bonds10

About 1-(2-ethoxyethyl)-2-methyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine;hydroiodide

1-(2-ethoxyethyl)-2-methyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine;hydroiodide (PubChem CID 111895104) has the molecular formula C21H38IN5O and a molecular weight of 503.47 g/mol. Its IUPAC name is 1-(2-ethoxyethyl)-2-methyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-ethoxyethyl)-2-methyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine;hydroiodide
PubChem CID111895104
Molecular FormulaC21H38IN5O
Molecular Weight503.47 g/mol
Exact Mass503.21
IUPAC Name1-(2-ethoxyethyl)-2-methyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine;hydroiodide
SMILESCCOCCN/C(=N\C)NCCCCN1CCN(c2cccc(C)c2)CC1.I
InChIInChI=1S/C21H37N5O.HI/c1-4-27-17-11-24-21(22-3)23-10-5-6-12-25-13-15-26(16-14-25)20-9-7-8-19(2)18-20;/h7-9,18H,4-6,10-17H2,1-3H3,(H2,22,23,24);1H
InChIKeyFIIZFBJUPSZIEH-UHFFFAOYSA-N
XLogP2.72
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.47
LogP ≤ 52.72
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-(4-ethoxybutyl)-2-methyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine;hydroiodide
CID 111944316
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine
CID 111406641
1-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide
CID 111763348
1-(cyclopropylmethyl)-2-methyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine
CID 111868224
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]guanidine
CID 111390671
2-methyl-1-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111409472
1-(4-ethoxybutyl)-2-methyl-3-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]guanidine;hydroiodide
CID 111945344
2-methyl-1-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111343710
2-methyl-1-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine;hydroiodide
CID 75532336
1-tert-butyl-2-methyl-3-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]guanidine
CID 110965389
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine;hydroiodide
CID 111535249
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine
CID 111699887

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxyethyl)-2-methyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine;hydroiodide?
The IUPAC name of 1-(2-ethoxyethyl)-2-methyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine;hydroiodide (CID 111895104) is 1-(2-ethoxyethyl)-2-methyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(2-ethoxyethyl)-2-methyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine;hydroiodide?
The canonical SMILES for 1-(2-ethoxyethyl)-2-methyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine;hydroiodide is CCOCCN/C(=N\C)NCCCCN1CCN(c2cccc(C)c2)CC1.I.
What is the InChIKey of 1-(2-ethoxyethyl)-2-methyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine;hydroiodide?
The InChIKey is FIIZFBJUPSZIEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N5O.HI/c1-4-27-17-11-24-21(22-3)23-10-5-6-12-25-13-15-26(16-14-25)20-9-7-8-19(2)18-20;/h7-9,18H,4-6,10-17H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 1-(2-ethoxyethyl)-2-methyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine;hydroiodide?
1-(2-ethoxyethyl)-2-methyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine;hydroiodide has a molecular weight of 503.47 g/mol, XLogP of 2.72, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyethyl)-2-methyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine;hydroiodide is sourced from PubChem (CID 111895104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).