1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine;hydroiodide

C23H40IN3O3 — CID 111712278

IUPAC1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine;hydroiodide
SMILESCCCC(CCO)CN/C(=N/CC1(c2ccc(OC)cc2)CCOCC1)NCC.I
InChIInChI=1S/C23H39N3O3.HI/c1-4-6-19(11-14-27)17-25-22(24-5-2)26-18-23(12-15-29-16-13-23)20-7-9-21(28-3)10-8-20;/h7-10,19,27H,4-6,11-18H2,1-3H3,(H2,24,25,26);1H
InChIKeyICKHWWRSWOHJNF-UHFFFAOYSA-N
MW533.50 g/mol
LogP3.72
Rot. Bonds11

About 1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine;hydroiodide

1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine;hydroiodide (PubChem CID 111712278) has the molecular formula C23H40IN3O3 and a molecular weight of 533.50 g/mol. Its IUPAC name is 1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine;hydroiodide
PubChem CID111712278
Molecular FormulaC23H40IN3O3
Molecular Weight533.50 g/mol
Exact Mass533.21
IUPAC Name1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine;hydroiodide
SMILESCCCC(CCO)CN/C(=N/CC1(c2ccc(OC)cc2)CCOCC1)NCC.I
InChIInChI=1S/C23H39N3O3.HI/c1-4-6-19(11-14-27)17-25-22(24-5-2)26-18-23(12-15-29-16-13-23)20-7-9-21(28-3)10-8-20;/h7-10,19,27H,4-6,11-18H2,1-3H3,(H2,24,25,26);1H
InChIKeyICKHWWRSWOHJNF-UHFFFAOYSA-N
XLogP3.72
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.50
LogP ≤ 53.72
H-Bond Donors ≤ 53
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'}

Analyze 1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]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

1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine
CID 111714806
1-ethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-(2-methylpropyl)guanidine
CID 111180749
1-(cyclopropylmethyl)-3-ethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111867643
1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine
CID 111717420
1-ethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111703298
1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine
CID 111665080
1-cyclopentyl-3-ethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 110989990
1-ethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111402053
1-ethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-(3-phenylpropyl)guanidine
CID 111198438
1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]-2-[(4-phenyloxan-4-yl)methyl]guanidine
CID 111410899
1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine
CID 111715478
1-ethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111316275

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine;hydroiodide (CID 111712278) is 1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine;hydroiodide is CCCC(CCO)CN/C(=N/CC1(c2ccc(OC)cc2)CCOCC1)NCC.I.
What is the InChIKey of 1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine;hydroiodide?
The InChIKey is ICKHWWRSWOHJNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N3O3.HI/c1-4-6-19(11-14-27)17-25-22(24-5-2)26-18-23(12-15-29-16-13-23)20-7-9-21(28-3)10-8-20;/h7-10,19,27H,4-6,11-18H2,1-3H3,(H2,24,25,26);1H.
What are the key properties of 1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine;hydroiodide?
1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine;hydroiodide has a molecular weight of 533.50 g/mol, XLogP of 3.72, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111712278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).