1-cyclopentyl-3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide

C17H28IN3O2 — CID 111759520

IUPAC1-cyclopentyl-3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(O)c1cccc(OC)c1)NC1CCCC1.I
InChIInChI=1S/C17H27N3O2.HI/c1-3-18-17(20-14-8-4-5-9-14)19-12-16(21)13-7-6-10-15(11-13)22-2;/h6-7,10-11,14,16,21H,3-5,8-9,12H2,1-2H3,(H2,18,19,20);1H
InChIKeyBDPGWNBFYNNOLU-UHFFFAOYSA-N
MW433.33 g/mol
LogP2.84
Rot. Bonds6

About 1-cyclopentyl-3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide

1-cyclopentyl-3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide (PubChem CID 111759520) has the molecular formula C17H28IN3O2 and a molecular weight of 433.33 g/mol. Its IUPAC name is 1-cyclopentyl-3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-cyclopentyl-3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide
PubChem CID111759520
Molecular FormulaC17H28IN3O2
Molecular Weight433.33 g/mol
Exact Mass433.12
IUPAC Name1-cyclopentyl-3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(O)c1cccc(OC)c1)NC1CCCC1.I
InChIInChI=1S/C17H27N3O2.HI/c1-3-18-17(20-14-8-4-5-9-14)19-12-16(21)13-7-6-10-15(11-13)22-2;/h6-7,10-11,14,16,21H,3-5,8-9,12H2,1-2H3,(H2,18,19,20);1H
InChIKeyBDPGWNBFYNNOLU-UHFFFAOYSA-N
XLogP2.84
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.33
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

1-(1-cyclopentylpiperidin-4-yl)-3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111990570
1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-(thian-3-yl)guanidine;hydroiodide
CID 111997428
1-cyclopentyl-2-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-ethylguanidine
CID 110991683
1-cyclopentyl-3-ethyl-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine
CID 110991711
1-ethyl-3-(3-ethylsulfanylcyclopentyl)-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111996782
1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111982459
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111996632
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine
CID 111548817
1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-[1-(2-methoxyphenyl)piperidin-3-yl]guanidine;hydroiodide
CID 111994304
1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111992525
1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]guanidine
CID 111995311
1-(1-cyclopentylpiperidin-4-yl)-2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide
CID 111990898

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-cyclopentyl-3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide (CID 111759520) is 1-cyclopentyl-3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-cyclopentyl-3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-cyclopentyl-3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide is CCN/C(=N\CC(O)c1cccc(OC)c1)NC1CCCC1.I.
What is the InChIKey of 1-cyclopentyl-3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide?
The InChIKey is BDPGWNBFYNNOLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2.HI/c1-3-18-17(20-14-8-4-5-9-14)19-12-16(21)13-7-6-10-15(11-13)22-2;/h6-7,10-11,14,16,21H,3-5,8-9,12H2,1-2H3,(H2,18,19,20);1H.
What are the key properties of 1-cyclopentyl-3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide?
1-cyclopentyl-3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 433.33 g/mol, XLogP of 2.84, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111759520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).