2-[[1-(2-ethoxyethyl)cyclopentyl]methyl]-1-ethyl-3-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide

C22H38IN3O2 — CID 109408363

IUPAC2-[[1-(2-ethoxyethyl)cyclopentyl]methyl]-1-ethyl-3-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1(CCOCC)CCCC1)NCC(CO)c1ccccc1.I
InChIInChI=1S/C22H37N3O2.HI/c1-3-23-21(24-16-20(17-26)19-10-6-5-7-11-19)25-18-22(12-8-9-13-22)14-15-27-4-2;/h5-7,10-11,20,26H,3-4,8-9,12-18H2,1-2H3,(H2,23,24,25);1H
InChIKeyNDACQPMQEIQSDJ-UHFFFAOYSA-N
MW503.47 g/mol
LogP3.92
Rot. Bonds11

About 2-[[1-(2-ethoxyethyl)cyclopentyl]methyl]-1-ethyl-3-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide

2-[[1-(2-ethoxyethyl)cyclopentyl]methyl]-1-ethyl-3-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide (PubChem CID 109408363) has the molecular formula C22H38IN3O2 and a molecular weight of 503.47 g/mol. Its IUPAC name is 2-[[1-(2-ethoxyethyl)cyclopentyl]methyl]-1-ethyl-3-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[1-(2-ethoxyethyl)cyclopentyl]methyl]-1-ethyl-3-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide
PubChem CID109408363
Molecular FormulaC22H38IN3O2
Molecular Weight503.47 g/mol
Exact Mass503.20
IUPAC Name2-[[1-(2-ethoxyethyl)cyclopentyl]methyl]-1-ethyl-3-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1(CCOCC)CCCC1)NCC(CO)c1ccccc1.I
InChIInChI=1S/C22H37N3O2.HI/c1-3-23-21(24-16-20(17-26)19-10-6-5-7-11-19)25-18-22(12-8-9-13-22)14-15-27-4-2;/h5-7,10-11,20,26H,3-4,8-9,12-18H2,1-2H3,(H2,23,24,25);1H
InChIKeyNDACQPMQEIQSDJ-UHFFFAOYSA-N
XLogP3.92
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.47
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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'}

Analyze 2-[[1-(2-ethoxyethyl)cyclopentyl]methyl]-1-ethyl-3-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[1-(2-ethoxyethyl)cyclopentyl]methyl]-1-ethyl-3-(3-hydroxy-2-phenylpropyl)guanidine
CID 109408364
1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[(1-phenylcyclopropyl)methyl]guanidine
CID 109410657
1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[(4-methoxyoxan-4-yl)methyl]guanidine
CID 109407831
2-[[1-(2-ethoxyethyl)cyclopropyl]methyl]-1-ethyl-3-[(1-ethylcyclobutyl)methyl]guanidine;hydroiodide
CID 109471021
1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-2-[[1-(2-ethoxyethyl)cyclopropyl]methyl]-3-ethylguanidine
CID 109495757
2-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-(3-hydroxy-2-phenylpropyl)guanidine
CID 109409357
1-(4-ethoxybutyl)-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine
CID 109409736
1-[2-(diethylamino)-2-phenylethyl]-3-ethyl-2-[[1-(hydroxymethyl)cyclopropyl]methyl]guanidine
CID 111965451
1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[(2-methoxyphenyl)methyl]guanidine
CID 109409917
1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-(2-oxo-2-piperidin-1-ylethyl)guanidine
CID 109408961
1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-(2-hydroxy-3-phenylpropyl)guanidine;hydroiodide
CID 109469775
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide
CID 109410338

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-ethoxyethyl)cyclopentyl]methyl]-1-ethyl-3-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide?
The IUPAC name of 2-[[1-(2-ethoxyethyl)cyclopentyl]methyl]-1-ethyl-3-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide (CID 109408363) is 2-[[1-(2-ethoxyethyl)cyclopentyl]methyl]-1-ethyl-3-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[1-(2-ethoxyethyl)cyclopentyl]methyl]-1-ethyl-3-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide?
The canonical SMILES for 2-[[1-(2-ethoxyethyl)cyclopentyl]methyl]-1-ethyl-3-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide is CCN/C(=N\CC1(CCOCC)CCCC1)NCC(CO)c1ccccc1.I.
What is the InChIKey of 2-[[1-(2-ethoxyethyl)cyclopentyl]methyl]-1-ethyl-3-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide?
The InChIKey is NDACQPMQEIQSDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N3O2.HI/c1-3-23-21(24-16-20(17-26)19-10-6-5-7-11-19)25-18-22(12-8-9-13-22)14-15-27-4-2;/h5-7,10-11,20,26H,3-4,8-9,12-18H2,1-2H3,(H2,23,24,25);1H.
What are the key properties of 2-[[1-(2-ethoxyethyl)cyclopentyl]methyl]-1-ethyl-3-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide?
2-[[1-(2-ethoxyethyl)cyclopentyl]methyl]-1-ethyl-3-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide has a molecular weight of 503.47 g/mol, XLogP of 3.92, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-ethoxyethyl)cyclopentyl]methyl]-1-ethyl-3-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 109408363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).