2-(3-ethoxypropyl)-1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]guanidine;hydroiodide

C20H36IN5O2 — CID 111035096

IUPAC2-(3-ethoxypropyl)-1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]guanidine;hydroiodide
SMILESCCOCCC/N=C(\N)NCCCN1CCN(c2ccc(OC)cc2)CC1.I
InChIInChI=1S/C20H35N5O2.HI/c1-3-27-17-5-11-23-20(21)22-10-4-12-24-13-15-25(16-14-24)18-6-8-19(26-2)9-7-18;/h6-9H,3-5,10-17H2,1-2H3,(H3,21,22,23);1H
InChIKeyYWKKQNAEMPOBDM-UHFFFAOYSA-N
MW505.45 g/mol
LogP2.16
Rot. Bonds11

About 2-(3-ethoxypropyl)-1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]guanidine;hydroiodide

2-(3-ethoxypropyl)-1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]guanidine;hydroiodide (PubChem CID 111035096) has the molecular formula C20H36IN5O2 and a molecular weight of 505.45 g/mol. Its IUPAC name is 2-(3-ethoxypropyl)-1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-(3-ethoxypropyl)-1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]guanidine;hydroiodide
PubChem CID111035096
Molecular FormulaC20H36IN5O2
Molecular Weight505.45 g/mol
Exact Mass505.19
IUPAC Name2-(3-ethoxypropyl)-1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]guanidine;hydroiodide
SMILESCCOCCC/N=C(\N)NCCCN1CCN(c2ccc(OC)cc2)CC1.I
InChIInChI=1S/C20H35N5O2.HI/c1-3-27-17-5-11-23-20(21)22-10-4-12-24-13-15-25(16-14-24)18-6-8-19(26-2)9-7-18;/h6-9H,3-5,10-17H2,1-2H3,(H3,21,22,23);1H
InChIKeyYWKKQNAEMPOBDM-UHFFFAOYSA-N
XLogP2.16
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.45
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'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-butyl-2-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]guanidine;hydroiodide
CID 111035074
2-(3-ethoxypropyl)-1-ethyl-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]guanidine;hydroiodide
CID 111222648
1-ethyl-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-(3-methoxypropyl)guanidine
CID 110976273
2-(3-ethoxypropyl)-1-[2-(4-methoxyphenoxy)ethyl]guanidine;hydroiodide
CID 111036221
N'-(3-ethoxypropyl)-N-ethyl-4-(4-methoxyphenyl)piperazine-1-carboximidamide
CID 111242079
1-(3,5-dimethylphenyl)-2-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]guanidine
CID 111035085
1-[2-(4-methoxyphenoxy)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine
CID 111036224
1-butyl-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-methylguanidine
CID 111151872
1-[2-(4-methoxyphenyl)ethyl]-2-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 110927209
1-cyclopropyl-2-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-1-methylguanidine;hydroiodide
CID 110029609
1-ethyl-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-(2-methylpropyl)guanidine;hydroiodide
CID 111179920
1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110976271

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxypropyl)-1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]guanidine;hydroiodide?
The IUPAC name of 2-(3-ethoxypropyl)-1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]guanidine;hydroiodide (CID 111035096) is 2-(3-ethoxypropyl)-1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]guanidine;hydroiodide.
What is the SMILES notation for 2-(3-ethoxypropyl)-1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]guanidine;hydroiodide?
The canonical SMILES for 2-(3-ethoxypropyl)-1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]guanidine;hydroiodide is CCOCCC/N=C(\N)NCCCN1CCN(c2ccc(OC)cc2)CC1.I.
What is the InChIKey of 2-(3-ethoxypropyl)-1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]guanidine;hydroiodide?
The InChIKey is YWKKQNAEMPOBDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5O2.HI/c1-3-27-17-5-11-23-20(21)22-10-4-12-24-13-15-25(16-14-24)18-6-8-19(26-2)9-7-18;/h6-9H,3-5,10-17H2,1-2H3,(H3,21,22,23);1H.
What are the key properties of 2-(3-ethoxypropyl)-1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]guanidine;hydroiodide?
2-(3-ethoxypropyl)-1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]guanidine;hydroiodide has a molecular weight of 505.45 g/mol, XLogP of 2.16, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxypropyl)-1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]guanidine;hydroiodide is sourced from PubChem (CID 111035096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).