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

C24H44IN5 — CID 111298654

IUPAC1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-[1-[4-(2-methylpropyl)phenyl]ethyl]guanidine;hydroiodide
SMILESCCN1CCN(CCCCN/C(=N\C)NC(C)c2ccc(CC(C)C)cc2)CC1.I
InChIInChI=1S/C24H43N5.HI/c1-6-28-15-17-29(18-16-28)14-8-7-13-26-24(25-5)27-21(4)23-11-9-22(10-12-23)19-20(2)3;/h9-12,20-21H,6-8,13-19H2,1-5H3,(H2,25,26,27);1H
InChIKeyDRDQSHKFKDWXPP-UHFFFAOYSA-N
MW529.56 g/mol
LogP4.15
Rot. Bonds10

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

1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-[1-[4-(2-methylpropyl)phenyl]ethyl]guanidine;hydroiodide (PubChem CID 111298654) has the molecular formula C24H44IN5 and a molecular weight of 529.56 g/mol. Its IUPAC name is 1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-[1-[4-(2-methylpropyl)phenyl]ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-[1-[4-(2-methylpropyl)phenyl]ethyl]guanidine;hydroiodide
PubChem CID111298654
Molecular FormulaC24H44IN5
Molecular Weight529.56 g/mol
Exact Mass529.26
IUPAC Name1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-[1-[4-(2-methylpropyl)phenyl]ethyl]guanidine;hydroiodide
SMILESCCN1CCN(CCCCN/C(=N\C)NC(C)c2ccc(CC(C)C)cc2)CC1.I
InChIInChI=1S/C24H43N5.HI/c1-6-28-15-17-29(18-16-28)14-8-7-13-26-24(25-5)27-21(4)23-11-9-22(10-12-23)19-20(2)3;/h9-12,20-21H,6-8,13-19H2,1-5H3,(H2,25,26,27);1H
InChIKeyDRDQSHKFKDWXPP-UHFFFAOYSA-N
XLogP4.15
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.56
LogP ≤ 54.15
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-methyl-1-[1-[4-(2-methylpropyl)phenyl]ethyl]-3-(4-morpholin-4-ylbutyl)guanidine
CID 111298689
1-[2-(4-ethylpiperazin-1-yl)propyl]-2-methyl-3-[1-[4-(2-methylpropyl)phenyl]ethyl]guanidine;hydroiodide
CID 111298648
2-methyl-1-[1-[4-(2-methylpropyl)phenyl]ethyl]-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111514755
2-methyl-1-[4-(4-methylpiperazin-1-yl)butyl]-3-(1-phenylethyl)guanidine
CID 110948342
1-ethyl-2-[4-(4-methylpiperazin-1-yl)butyl]-3-[1-[4-(2-methylpropyl)phenyl]ethyl]guanidine;hydroiodide
CID 111298596
1-[(1-ethylpyrrolidin-3-yl)methyl]-2-methyl-3-[1-[4-(2-methylpropyl)phenyl]ethyl]guanidine
CID 111298561
1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine
CID 111203828
1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-(5-methylhexyl)guanidine
CID 111580194
1-(2,3-diphenylpropyl)-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine
CID 109389332
N-[2-[[N'-methyl-N-[1-[4-(2-methylpropyl)phenyl]ethyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111298621
1-[4-(4-ethylpiperazin-1-yl)butyl]-3-heptan-2-yl-2-methylguanidine
CID 111195376
2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-(1-phenylethyl)guanidine
CID 110948836

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-[1-[4-(2-methylpropyl)phenyl]ethyl]guanidine;hydroiodide?
The IUPAC name of 1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-[1-[4-(2-methylpropyl)phenyl]ethyl]guanidine;hydroiodide (CID 111298654) is 1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-[1-[4-(2-methylpropyl)phenyl]ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-[1-[4-(2-methylpropyl)phenyl]ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-[1-[4-(2-methylpropyl)phenyl]ethyl]guanidine;hydroiodide is CCN1CCN(CCCCN/C(=N\C)NC(C)c2ccc(CC(C)C)cc2)CC1.I.
What is the InChIKey of 1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-[1-[4-(2-methylpropyl)phenyl]ethyl]guanidine;hydroiodide?
The InChIKey is DRDQSHKFKDWXPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H43N5.HI/c1-6-28-15-17-29(18-16-28)14-8-7-13-26-24(25-5)27-21(4)23-11-9-22(10-12-23)19-20(2)3;/h9-12,20-21H,6-8,13-19H2,1-5H3,(H2,25,26,27);1H.
What are the key properties of 1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-[1-[4-(2-methylpropyl)phenyl]ethyl]guanidine;hydroiodide?
1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-[1-[4-(2-methylpropyl)phenyl]ethyl]guanidine;hydroiodide has a molecular weight of 529.56 g/mol, XLogP of 4.15, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-[1-[4-(2-methylpropyl)phenyl]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111298654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).