2-[2-(4-chlorophenoxy)propyl]-1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide

C21H37ClIN5O — CID 111680873

IUPAC2-[2-(4-chlorophenoxy)propyl]-1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)Oc1ccc(Cl)cc1)NCCCCN1CCN(C)CC1.I
InChIInChI=1S/C21H36ClN5O.HI/c1-4-23-21(24-11-5-6-12-27-15-13-26(3)14-16-27)25-17-18(2)28-20-9-7-19(22)8-10-20;/h7-10,18H,4-6,11-17H2,1-3H3,(H2,23,24,25);1H
InChIKeyLRPZKJLBZGQETK-UHFFFAOYSA-N
MW537.92 g/mol
LogP3.31
Rot. Bonds10

About 2-[2-(4-chlorophenoxy)propyl]-1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide

2-[2-(4-chlorophenoxy)propyl]-1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide (PubChem CID 111680873) has the molecular formula C21H37ClIN5O and a molecular weight of 537.92 g/mol. Its IUPAC name is 2-[2-(4-chlorophenoxy)propyl]-1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(4-chlorophenoxy)propyl]-1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
PubChem CID111680873
Molecular FormulaC21H37ClIN5O
Molecular Weight537.92 g/mol
Exact Mass537.17
IUPAC Name2-[2-(4-chlorophenoxy)propyl]-1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)Oc1ccc(Cl)cc1)NCCCCN1CCN(C)CC1.I
InChIInChI=1S/C21H36ClN5O.HI/c1-4-23-21(24-11-5-6-12-27-15-13-26(3)14-16-27)25-17-18(2)28-20-9-7-19(22)8-10-20;/h7-10,18H,4-6,11-17H2,1-3H3,(H2,23,24,25);1H
InChIKeyLRPZKJLBZGQETK-UHFFFAOYSA-N
XLogP3.31
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.92
LogP ≤ 53.31
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

2-[2-(4-chlorophenoxy)propyl]-1-ethyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide
CID 111680719
2-[2-(4-chlorophenoxy)propyl]-1-ethyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine
CID 111680720
2-[2-(4-chlorophenoxy)propyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine
CID 111511915
1-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine
CID 111683724
2-[2-(4-chlorophenoxy)propyl]-1-[3-(dimethylamino)propyl]-3-ethylguanidine;hydroiodide
CID 111680429
2-[2-(4-chlorophenoxy)propyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111680787
1-ethyl-2-[2-(4-methoxyphenoxy)propyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111547790
1-ethyl-2-[2-(4-methylphenoxy)propyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111547712
1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine
CID 111678614
1-ethyl-3-(3-morpholin-4-ylpropyl)-2-(2-phenoxypropyl)guanidine;hydroiodide
CID 111547812
1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide
CID 111687213
1-ethyl-2-[2-(3-fluorophenoxy)propyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111681991

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenoxy)propyl]-1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide?
The IUPAC name of 2-[2-(4-chlorophenoxy)propyl]-1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide (CID 111680873) is 2-[2-(4-chlorophenoxy)propyl]-1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(4-chlorophenoxy)propyl]-1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide?
The canonical SMILES for 2-[2-(4-chlorophenoxy)propyl]-1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide is CCN/C(=N\CC(C)Oc1ccc(Cl)cc1)NCCCCN1CCN(C)CC1.I.
What is the InChIKey of 2-[2-(4-chlorophenoxy)propyl]-1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide?
The InChIKey is LRPZKJLBZGQETK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36ClN5O.HI/c1-4-23-21(24-11-5-6-12-27-15-13-26(3)14-16-27)25-17-18(2)28-20-9-7-19(22)8-10-20;/h7-10,18H,4-6,11-17H2,1-3H3,(H2,23,24,25);1H.
What are the key properties of 2-[2-(4-chlorophenoxy)propyl]-1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide?
2-[2-(4-chlorophenoxy)propyl]-1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide has a molecular weight of 537.92 g/mol, XLogP of 3.31, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenoxy)propyl]-1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide is sourced from PubChem (CID 111680873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).