2-[2-(4-cyclopentyloxyphenyl)ethyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide

C19H28IN3O — CID 136922262

IUPAC2-[2-(4-cyclopentyloxyphenyl)ethyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide
SMILESC#CCN/C(=N/CCc1ccc(OC2CCCC2)cc1)NCC.I
InChIInChI=1S/C19H27N3O.HI/c1-3-14-21-19(20-4-2)22-15-13-16-9-11-18(12-10-16)23-17-7-5-6-8-17;/h1,9-12,17H,4-8,13-15H2,2H3,(H2,20,21,22);1H
InChIKeyKRCOUKRYFHQFKZ-UHFFFAOYSA-N
MW441.36 g/mol
LogP3.36
Rot. Bonds7

About 2-[2-(4-cyclopentyloxyphenyl)ethyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide

2-[2-(4-cyclopentyloxyphenyl)ethyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide (PubChem CID 136922262) has the molecular formula C19H28IN3O and a molecular weight of 441.36 g/mol. Its IUPAC name is 2-[2-(4-cyclopentyloxyphenyl)ethyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(4-cyclopentyloxyphenyl)ethyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide
PubChem CID136922262
Molecular FormulaC19H28IN3O
Molecular Weight441.36 g/mol
Exact Mass441.13
IUPAC Name2-[2-(4-cyclopentyloxyphenyl)ethyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide
SMILESC#CCN/C(=N/CCc1ccc(OC2CCCC2)cc1)NCC.I
InChIInChI=1S/C19H27N3O.HI/c1-3-14-21-19(20-4-2)22-15-13-16-9-11-18(12-10-16)23-17-7-5-6-8-17;/h1,9-12,17H,4-8,13-15H2,2H3,(H2,20,21,22);1H
InChIKeyKRCOUKRYFHQFKZ-UHFFFAOYSA-N
XLogP3.36
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.36
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-(4-cyclopentyloxyphenyl)ethyl]-1-ethyl-3-prop-2-ynylguanidine
CID 136922263
2-[2-(4-cyclopentyloxyphenyl)ethyl]-1-cyclopropyl-3-ethylguanidine
CID 110988788
2-[2-(4-cyclopentyloxyphenyl)ethyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide
CID 111701356
1-ethyl-3-prop-2-ynyl-2-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 136921127
2-[2-[4-(dimethylamino)phenyl]ethyl]-1-ethyl-3-prop-2-ynylguanidine
CID 136922197
1-ethyl-3-propan-2-yl-2-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine;hydroiodide
CID 111124532
2-[2-(4-cyclopentyloxyphenyl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109382802
2-(3-cyclohexyloxypropyl)-1-ethyl-3-prop-2-ynylguanidine
CID 136923844
2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide
CID 111564446
2-[(4-cyclohexyloxyphenyl)methyl]-1-ethyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110969779
1-[2-(4-cyclopentyloxyphenyl)ethyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111227776
1-[2-(4-cyclopentyloxyphenyl)ethyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111956191

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-cyclopentyloxyphenyl)ethyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide?
The IUPAC name of 2-[2-(4-cyclopentyloxyphenyl)ethyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide (CID 136922262) is 2-[2-(4-cyclopentyloxyphenyl)ethyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide.
What is the SMILES notation for 2-[2-(4-cyclopentyloxyphenyl)ethyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide?
The canonical SMILES for 2-[2-(4-cyclopentyloxyphenyl)ethyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide is C#CCN/C(=N/CCc1ccc(OC2CCCC2)cc1)NCC.I.
What is the InChIKey of 2-[2-(4-cyclopentyloxyphenyl)ethyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide?
The InChIKey is KRCOUKRYFHQFKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O.HI/c1-3-14-21-19(20-4-2)22-15-13-16-9-11-18(12-10-16)23-17-7-5-6-8-17;/h1,9-12,17H,4-8,13-15H2,2H3,(H2,20,21,22);1H.
What are the key properties of 2-[2-(4-cyclopentyloxyphenyl)ethyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide?
2-[2-(4-cyclopentyloxyphenyl)ethyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide has a molecular weight of 441.36 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-cyclopentyloxyphenyl)ethyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide is sourced from PubChem (CID 136922262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).