2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-ethyl-3-[2-(ethylsulfonylamino)ethyl]guanidine;hydroiodide

C20H35IN4O4S — CID 111564454

IUPAC2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-ethyl-3-[2-(ethylsulfonylamino)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OC)c1OC1CCCC1)NCCNS(=O)(=O)CC.I
InChIInChI=1S/C20H34N4O4S.HI/c1-4-21-20(22-13-14-24-29(25,26)5-2)23-15-16-9-8-12-18(27-3)19(16)28-17-10-6-7-11-17;/h8-9,12,17,24H,4-7,10-11,13-15H2,1-3H3,(H2,21,22,23);1H
InChIKeyYDSFPISJFZZIIQ-UHFFFAOYSA-N
MW554.50 g/mol
LogP2.63
Rot. Bonds11

About 2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-ethyl-3-[2-(ethylsulfonylamino)ethyl]guanidine;hydroiodide

2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-ethyl-3-[2-(ethylsulfonylamino)ethyl]guanidine;hydroiodide (PubChem CID 111564454) has the molecular formula C20H35IN4O4S and a molecular weight of 554.50 g/mol. Its IUPAC name is 2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-ethyl-3-[2-(ethylsulfonylamino)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-ethyl-3-[2-(ethylsulfonylamino)ethyl]guanidine;hydroiodide
PubChem CID111564454
Molecular FormulaC20H35IN4O4S
Molecular Weight554.50 g/mol
Exact Mass554.14
IUPAC Name2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-ethyl-3-[2-(ethylsulfonylamino)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OC)c1OC1CCCC1)NCCNS(=O)(=O)CC.I
InChIInChI=1S/C20H34N4O4S.HI/c1-4-21-20(22-13-14-24-29(25,26)5-2)23-15-16-9-8-12-18(27-3)19(16)28-17-10-6-7-11-17;/h8-9,12,17,24H,4-7,10-11,13-15H2,1-3H3,(H2,21,22,23);1H
InChIKeyYDSFPISJFZZIIQ-UHFFFAOYSA-N
XLogP2.63
TPSA101.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.50
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-cyclopentyloxy-3-methoxyphenyl)methyl]-1-ethyl-3-[3-(ethylsulfonylamino)propyl]guanidine;hydroiodide
CID 111564844
N-[2-[[N'-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111564667
2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-ethyl-3-(2-methoxyethyl)guanidine
CID 111564451
1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-[2-(ethylsulfonylamino)ethyl]-2-methylguanidine
CID 111564293
2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide
CID 111564095
2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-[3-(dimethylamino)propyl]-3-ethylguanidine
CID 111564568
2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide
CID 111564446
methyl 5-[[N'-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]pentanoate
CID 111564580
2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-cyclopropyl-3-ethylguanidine;hydroiodide
CID 111564117
2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-ethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111564436
2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-ethyl-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide
CID 111564101
2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111564569

Frequently Asked Questions

What is the IUPAC name of 2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-ethyl-3-[2-(ethylsulfonylamino)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-ethyl-3-[2-(ethylsulfonylamino)ethyl]guanidine;hydroiodide (CID 111564454) is 2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-ethyl-3-[2-(ethylsulfonylamino)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-ethyl-3-[2-(ethylsulfonylamino)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-ethyl-3-[2-(ethylsulfonylamino)ethyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(OC)c1OC1CCCC1)NCCNS(=O)(=O)CC.I.
What is the InChIKey of 2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-ethyl-3-[2-(ethylsulfonylamino)ethyl]guanidine;hydroiodide?
The InChIKey is YDSFPISJFZZIIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O4S.HI/c1-4-21-20(22-13-14-24-29(25,26)5-2)23-15-16-9-8-12-18(27-3)19(16)28-17-10-6-7-11-17;/h8-9,12,17,24H,4-7,10-11,13-15H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-ethyl-3-[2-(ethylsulfonylamino)ethyl]guanidine;hydroiodide?
2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-ethyl-3-[2-(ethylsulfonylamino)ethyl]guanidine;hydroiodide has a molecular weight of 554.50 g/mol, XLogP of 2.63, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-ethyl-3-[2-(ethylsulfonylamino)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111564454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).