2-benzyl-1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]guanidine;hydroiodide

C20H36IN5 — CID 110952797

IUPAC2-benzyl-1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1)NCCCCN1CCN(CC)CC1.I
InChIInChI=1S/C20H35N5.HI/c1-3-21-20(23-18-19-10-6-5-7-11-19)22-12-8-9-13-25-16-14-24(4-2)15-17-25;/h5-7,10-11H,3-4,8-9,12-18H2,1-2H3,(H2,21,22,23);1H
InChIKeyHWLLPBPIYMEGMB-UHFFFAOYSA-N
MW473.45 g/mol
LogP2.78
Rot. Bonds9

About 2-benzyl-1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]guanidine;hydroiodide

2-benzyl-1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]guanidine;hydroiodide (PubChem CID 110952797) has the molecular formula C20H36IN5 and a molecular weight of 473.45 g/mol. Its IUPAC name is 2-benzyl-1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-benzyl-1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]guanidine;hydroiodide
PubChem CID110952797
Molecular FormulaC20H36IN5
Molecular Weight473.45 g/mol
Exact Mass473.20
IUPAC Name2-benzyl-1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1)NCCCCN1CCN(CC)CC1.I
InChIInChI=1S/C20H35N5.HI/c1-3-21-20(23-18-19-10-6-5-7-11-19)22-12-8-9-13-25-16-14-24(4-2)15-17-25;/h5-7,10-11H,3-4,8-9,12-18H2,1-2H3,(H2,21,22,23);1H
InChIKeyHWLLPBPIYMEGMB-UHFFFAOYSA-N
XLogP2.78
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.45
LogP ≤ 52.78
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

2-benzyl-1-ethyl-3-(4-morpholin-4-ylbutyl)guanidine
CID 110952780
1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-[(3-methylphenyl)methyl]guanidine
CID 111900289
1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111268106
1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-benzyl-3-ethylguanidine;hydroiodide
CID 110952597
2-benzyl-1-ethyl-3-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine
CID 110952588
1-ethyl-2-[(4-fluorophenyl)methyl]-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111231770
1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111553547
2-benzyl-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 110953547
1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide
CID 111852871
1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111412887
1-[4-(4-benzylpiperazin-1-yl)butyl]-2-(cyclopropylmethyl)-3-ethylguanidine;hydroiodide
CID 111870678
1-ethyl-2-[(2-methylphenyl)methyl]-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111360114

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]guanidine;hydroiodide?
The IUPAC name of 2-benzyl-1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]guanidine;hydroiodide (CID 110952797) is 2-benzyl-1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]guanidine;hydroiodide.
What is the SMILES notation for 2-benzyl-1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]guanidine;hydroiodide?
The canonical SMILES for 2-benzyl-1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1)NCCCCN1CCN(CC)CC1.I.
What is the InChIKey of 2-benzyl-1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]guanidine;hydroiodide?
The InChIKey is HWLLPBPIYMEGMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5.HI/c1-3-21-20(23-18-19-10-6-5-7-11-19)22-12-8-9-13-25-16-14-24(4-2)15-17-25;/h5-7,10-11H,3-4,8-9,12-18H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 2-benzyl-1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]guanidine;hydroiodide?
2-benzyl-1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]guanidine;hydroiodide has a molecular weight of 473.45 g/mol, XLogP of 2.78, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]guanidine;hydroiodide is sourced from PubChem (CID 110952797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).