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

C24H35IN4O2 — CID 109403683

IUPAC2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-ethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OC)c1OC1CCCC1)NCCc1ccncc1C.I
InChIInChI=1S/C24H34N4O2.HI/c1-4-26-24(27-15-13-19-12-14-25-16-18(19)2)28-17-20-8-7-11-22(29-3)23(20)30-21-9-5-6-10-21;/h7-8,11-12,14,16,21H,4-6,9-10,13,15,17H2,1-3H3,(H2,26,27,28);1H
InChIKeyAEWKRDQKSQOFEY-UHFFFAOYSA-N
MW538.47 g/mol
LogP4.64
Rot. Bonds9

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

2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-ethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide (PubChem CID 109403683) has the molecular formula C24H35IN4O2 and a molecular weight of 538.47 g/mol. Its IUPAC name is 2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-ethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-ethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide
PubChem CID109403683
Molecular FormulaC24H35IN4O2
Molecular Weight538.47 g/mol
Exact Mass538.18
IUPAC Name2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-ethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OC)c1OC1CCCC1)NCCc1ccncc1C.I
InChIInChI=1S/C24H34N4O2.HI/c1-4-26-24(27-15-13-19-12-14-25-16-18(19)2)28-17-20-8-7-11-22(29-3)23(20)30-21-9-5-6-10-21;/h7-8,11-12,14,16,21H,4-6,9-10,13,15,17H2,1-3H3,(H2,26,27,28);1H
InChIKeyAEWKRDQKSQOFEY-UHFFFAOYSA-N
XLogP4.64
TPSA67.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.47
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-(2-methoxyethyl)guanidine
CID 111564451
N-[2-[[N'-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111564667
2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-[3-(dimethylamino)propyl]-3-ethylguanidine
CID 111564568
2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide
CID 111564095
2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide
CID 111564446
2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-ethyl-3-[2-(ethylsulfonylamino)ethyl]guanidine;hydroiodide
CID 111564454
2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-cyclopropyl-3-ethylguanidine;hydroiodide
CID 111564117
2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine;hydroiodide
CID 111564210
2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-ethyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine
CID 111564837
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-(ethylsulfonylamino)propyl]guanidine;hydroiodide
CID 111564844
2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-ethyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine
CID 111564223

Frequently Asked Questions

What is the IUPAC name of 2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-ethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-ethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide (CID 109403683) is 2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-ethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-ethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-ethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(OC)c1OC1CCCC1)NCCc1ccncc1C.I.
What is the InChIKey of 2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-ethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide?
The InChIKey is AEWKRDQKSQOFEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O2.HI/c1-4-26-24(27-15-13-19-12-14-25-16-18(19)2)28-17-20-8-7-11-22(29-3)23(20)30-21-9-5-6-10-21;/h7-8,11-12,14,16,21H,4-6,9-10,13,15,17H2,1-3H3,(H2,26,27,28);1H.
What are the key properties of 2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-ethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide?
2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-ethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide has a molecular weight of 538.47 g/mol, XLogP of 4.64, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-ethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 109403683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).