2-[(2-cyclopentyloxy-4-pyridinyl)methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide

C20H35IN4O3 — CID 111406180

IUPAC2-[(2-cyclopentyloxy-4-pyridinyl)methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccnc(OC2CCCC2)c1)NCCCOCCOC.I
InChIInChI=1S/C20H34N4O3.HI/c1-3-21-20(23-10-6-12-26-14-13-25-2)24-16-17-9-11-22-19(15-17)27-18-7-4-5-8-18;/h9,11,15,18H,3-8,10,12-14,16H2,1-2H3,(H2,21,23,24);1H
InChIKeyAHGOLZCCMXOQRY-UHFFFAOYSA-N
MW506.43 g/mol
LogP3.13
Rot. Bonds12

About 2-[(2-cyclopentyloxy-4-pyridinyl)methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide

2-[(2-cyclopentyloxy-4-pyridinyl)methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide (PubChem CID 111406180) has the molecular formula C20H35IN4O3 and a molecular weight of 506.43 g/mol. Its IUPAC name is 2-[(2-cyclopentyloxy-4-pyridinyl)methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(2-cyclopentyloxy-4-pyridinyl)methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
PubChem CID111406180
Molecular FormulaC20H35IN4O3
Molecular Weight506.43 g/mol
Exact Mass506.18
IUPAC Name2-[(2-cyclopentyloxy-4-pyridinyl)methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccnc(OC2CCCC2)c1)NCCCOCCOC.I
InChIInChI=1S/C20H34N4O3.HI/c1-3-21-20(23-10-6-12-26-14-13-25-2)24-16-17-9-11-22-19(15-17)27-18-7-4-5-8-18;/h9,11,15,18H,3-8,10,12-14,16H2,1-2H3,(H2,21,23,24);1H
InChIKeyAHGOLZCCMXOQRY-UHFFFAOYSA-N
XLogP3.13
TPSA77.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.43
LogP ≤ 53.13
H-Bond Donors ≤ 52
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-cyclohexyloxy-4-pyridinyl)methyl]-1-(2-ethoxyethyl)-3-ethylguanidine;hydroiodide
CID 111896448
2-[(2-cyclohexyloxy-4-pyridinyl)methyl]-1-(2-ethoxyethyl)-3-ethylguanidine
CID 111896449
2-[(2-cyclopentyloxy-4-pyridinyl)methyl]-1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111409069
2-[(2-cyclopentyloxy-4-pyridinyl)methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111345484
1-[(2-cyclohexyloxy-4-pyridinyl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111404762
tert-butyl N-[2-[[N'-[(2-cyclopentyloxy-4-pyridinyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111885192
1-cyclopentyl-2-[(2-cyclopentyloxy-4-pyridinyl)methyl]-3-ethylguanidine;hydroiodide
CID 110989668
2-[(4-cyclohexyloxyphenyl)methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine
CID 111405659
2-[(2-cyclopentyloxy-4-pyridinyl)methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
CID 111237629
2-[(2-cyclopentyloxy-4-pyridinyl)methyl]-1-ethyl-3-prop-2-enylguanidine
CID 110979675
1,3-diethyl-2-[[2-(4-methylcyclohexyl)oxy-4-pyridinyl]methyl]guanidine
CID 111179278
2-[(2-cyclopentyloxy-4-pyridinyl)methyl]-1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
CID 111348417

Frequently Asked Questions

What is the IUPAC name of 2-[(2-cyclopentyloxy-4-pyridinyl)methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 2-[(2-cyclopentyloxy-4-pyridinyl)methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide (CID 111406180) is 2-[(2-cyclopentyloxy-4-pyridinyl)methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[(2-cyclopentyloxy-4-pyridinyl)methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 2-[(2-cyclopentyloxy-4-pyridinyl)methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccnc(OC2CCCC2)c1)NCCCOCCOC.I.
What is the InChIKey of 2-[(2-cyclopentyloxy-4-pyridinyl)methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide?
The InChIKey is AHGOLZCCMXOQRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O3.HI/c1-3-21-20(23-10-6-12-26-14-13-25-2)24-16-17-9-11-22-19(15-17)27-18-7-4-5-8-18;/h9,11,15,18H,3-8,10,12-14,16H2,1-2H3,(H2,21,23,24);1H.
What are the key properties of 2-[(2-cyclopentyloxy-4-pyridinyl)methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide?
2-[(2-cyclopentyloxy-4-pyridinyl)methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide has a molecular weight of 506.43 g/mol, XLogP of 3.13, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-cyclopentyloxy-4-pyridinyl)methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111406180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).