1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine

C25H35N3O3 — CID 111665080

IUPAC1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine
SMILESCCN/C(=N\CC1(c2ccc(OC)cc2)CCOCC1)NCCC(O)c1ccccc1
InChIInChI=1S/C25H35N3O3/c1-3-26-24(27-16-13-23(29)20-7-5-4-6-8-20)28-19-25(14-17-31-18-15-25)21-9-11-22(30-2)12-10-21/h4-12,23,29H,3,13-19H2,1-2H3,(H2,26,27,28)
InChIKeyBGXNMYAKEWATFW-UHFFFAOYSA-N
MW425.57 g/mol
LogP3.42
Rot. Bonds9

About 1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine

1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine (PubChem CID 111665080) has the molecular formula C25H35N3O3 and a molecular weight of 425.57 g/mol. Its IUPAC name is 1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine
PubChem CID111665080
Molecular FormulaC25H35N3O3
Molecular Weight425.57 g/mol
Exact Mass425.27
IUPAC Name1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine
SMILESCCN/C(=N\CC1(c2ccc(OC)cc2)CCOCC1)NCCC(O)c1ccccc1
InChIInChI=1S/C25H35N3O3/c1-3-26-24(27-16-13-23(29)20-7-5-4-6-8-20)28-19-25(14-17-31-18-15-25)21-9-11-22(30-2)12-10-21/h4-12,23,29H,3,13-19H2,1-2H3,(H2,26,27,28)
InChIKeyBGXNMYAKEWATFW-UHFFFAOYSA-N
XLogP3.42
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.57
LogP ≤ 53.42
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'}

Analyze 1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine 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-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-(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-methylpropyl)guanidine
CID 111180749
1-ethyl-2-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-(3-hydroxy-3-phenylpropyl)guanidine
CID 111665708
1-ethyl-3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-2-[(1-phenylcyclobutyl)methyl]guanidine
CID 111998325
1-ethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111402053
1-(cyclopropylmethyl)-3-ethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111867643
1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111712278
1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine
CID 111714806
1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine
CID 111588845
1-ethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111703298

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine (CID 111665080) is 1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine is CCN/C(=N\CC1(c2ccc(OC)cc2)CCOCC1)NCCC(O)c1ccccc1.
What is the InChIKey of 1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine?
The InChIKey is BGXNMYAKEWATFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O3/c1-3-26-24(27-16-13-23(29)20-7-5-4-6-8-20)28-19-25(14-17-31-18-15-25)21-9-11-22(30-2)12-10-21/h4-12,23,29H,3,13-19H2,1-2H3,(H2,26,27,28).
What are the key properties of 1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine?
1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine has a molecular weight of 425.57 g/mol, XLogP of 3.42, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine is sourced from PubChem (CID 111665080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).