1-ethyl-2-[(2-hydroxycyclopentyl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide

C17H28IN3O — CID 111545994

IUPAC1-ethyl-2-[(2-hydroxycyclopentyl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCCC1O)NC(C)c1ccccc1.I
InChIInChI=1S/C17H27N3O.HI/c1-3-18-17(19-12-15-10-7-11-16(15)21)20-13(2)14-8-5-4-6-9-14;/h4-6,8-9,13,15-16,21H,3,7,10-12H2,1-2H3,(H2,18,19,20);1H
InChIKeyFKRABNVPGPVFAJ-UHFFFAOYSA-N
MW417.34 g/mol
LogP3.08
Rot. Bonds5

About 1-ethyl-2-[(2-hydroxycyclopentyl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide

1-ethyl-2-[(2-hydroxycyclopentyl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide (PubChem CID 111545994) has the molecular formula C17H28IN3O and a molecular weight of 417.34 g/mol. Its IUPAC name is 1-ethyl-2-[(2-hydroxycyclopentyl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(2-hydroxycyclopentyl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide
PubChem CID111545994
Molecular FormulaC17H28IN3O
Molecular Weight417.34 g/mol
Exact Mass417.13
IUPAC Name1-ethyl-2-[(2-hydroxycyclopentyl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCCC1O)NC(C)c1ccccc1.I
InChIInChI=1S/C17H27N3O.HI/c1-3-18-17(19-12-15-10-7-11-16(15)21)20-13(2)14-8-5-4-6-9-14;/h4-6,8-9,13,15-16,21H,3,7,10-12H2,1-2H3,(H2,18,19,20);1H
InChIKeyFKRABNVPGPVFAJ-UHFFFAOYSA-N
XLogP3.08
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.34
LogP ≤ 53.08
H-Bond Donors ≤ 53
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'}

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Related Compounds

1-ethyl-3-(1-phenylethyl)-2-[(2-phenyloxan-3-yl)methyl]guanidine
CID 110950166
2-[2-[cyclopentyl(methyl)amino]ethyl]-1-ethyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 111545940
1-ethyl-3-(1-phenylethyl)-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 110948427
2-benzyl-1-ethyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 110948673
N-cyclopropyl-2-[[ethylamino-(1-phenylethylamino)methylidene]amino]acetamide;hydroiodide
CID 110949777
1-ethyl-2-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-3-(1-phenylethyl)guanidine;hydroiodide
CID 110949567
1-ethyl-2-(3-hydroxy-2-methylpropyl)-3-(1-phenylethyl)guanidine;hydroiodide
CID 110950275
1-ethyl-2-methyl-3-(1-phenylethyl)guanidine
CID 110948658
2-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-ethyl-3-(1-phenylethyl)guanidine
CID 110950048
1-ethyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]-3-(1-phenylethyl)guanidine
CID 110948166
1-ethyl-2-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-(1-phenylethyl)guanidine
CID 111545653
2-(2-butoxyethyl)-1-ethyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 110950161

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(2-hydroxycyclopentyl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(2-hydroxycyclopentyl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide (CID 111545994) is 1-ethyl-2-[(2-hydroxycyclopentyl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(2-hydroxycyclopentyl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(2-hydroxycyclopentyl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide is CCN/C(=N\CC1CCCC1O)NC(C)c1ccccc1.I.
What is the InChIKey of 1-ethyl-2-[(2-hydroxycyclopentyl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide?
The InChIKey is FKRABNVPGPVFAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O.HI/c1-3-18-17(19-12-15-10-7-11-16(15)21)20-13(2)14-8-5-4-6-9-14;/h4-6,8-9,13,15-16,21H,3,7,10-12H2,1-2H3,(H2,18,19,20);1H.
What are the key properties of 1-ethyl-2-[(2-hydroxycyclopentyl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide?
1-ethyl-2-[(2-hydroxycyclopentyl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide has a molecular weight of 417.34 g/mol, XLogP of 3.08, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(2-hydroxycyclopentyl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111545994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).