1-ethyl-3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-2-[(1-phenylcyclobutyl)methyl]guanidine

C23H31N3O2 — CID 111998325

IUPAC1-ethyl-3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-2-[(1-phenylcyclobutyl)methyl]guanidine
SMILESCCN/C(=N\CC1(c2ccccc2)CCC1)NCC(O)c1ccc(OC)cc1
InChIInChI=1S/C23H31N3O2/c1-3-24-22(25-16-21(27)18-10-12-20(28-2)13-11-18)26-17-23(14-7-15-23)19-8-5-4-6-9-19/h4-6,8-13,21,27H,3,7,14-17H2,1-2H3,(H2,24,25,26)
InChIKeyKLXZZLNLHQDHFF-UHFFFAOYSA-N
MW381.52 g/mol
LogP3.41
Rot. Bonds8

About 1-ethyl-3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-2-[(1-phenylcyclobutyl)methyl]guanidine

1-ethyl-3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-2-[(1-phenylcyclobutyl)methyl]guanidine (PubChem CID 111998325) has the molecular formula C23H31N3O2 and a molecular weight of 381.52 g/mol. Its IUPAC name is 1-ethyl-3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-2-[(1-phenylcyclobutyl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-2-[(1-phenylcyclobutyl)methyl]guanidine
PubChem CID111998325
Molecular FormulaC23H31N3O2
Molecular Weight381.52 g/mol
Exact Mass381.24
IUPAC Name1-ethyl-3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-2-[(1-phenylcyclobutyl)methyl]guanidine
SMILESCCN/C(=N\CC1(c2ccccc2)CCC1)NCC(O)c1ccc(OC)cc1
InChIInChI=1S/C23H31N3O2/c1-3-24-22(25-16-21(27)18-10-12-20(28-2)13-11-18)26-17-23(14-7-15-23)19-8-5-4-6-9-19/h4-6,8-13,21,27H,3,7,14-17H2,1-2H3,(H2,24,25,26)
InChIKeyKLXZZLNLHQDHFF-UHFFFAOYSA-N
XLogP3.41
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 53.41
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'}

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Related Compounds

1-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-2-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide
CID 111998306
1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine
CID 111665080
1-ethyl-3-(2-hydroxyethyl)-2-[(1-phenylcyclobutyl)methyl]guanidine
CID 111998787
1-ethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-(2-methylpropyl)guanidine
CID 111180749
1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]-2-[(4-phenyloxan-4-yl)methyl]guanidine
CID 111410899
methyl 3-[[N-ethyl-N'-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]-2-methylpropanoate
CID 111855798
1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[(1-phenylcyclopropyl)methyl]guanidine
CID 109410657
1-ethyl-3-(2-methylsulfanylethyl)-2-[(1-phenylcyclobutyl)methyl]guanidine
CID 111344761
1-ethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-(3-phenylpropyl)guanidine
CID 111198438
1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide
CID 111405340
1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine
CID 111183298
1-ethyl-3-(2-methylsulfonylethyl)-2-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide
CID 111855485

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-2-[(1-phenylcyclobutyl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-2-[(1-phenylcyclobutyl)methyl]guanidine (CID 111998325) is 1-ethyl-3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-2-[(1-phenylcyclobutyl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-2-[(1-phenylcyclobutyl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-2-[(1-phenylcyclobutyl)methyl]guanidine is CCN/C(=N\CC1(c2ccccc2)CCC1)NCC(O)c1ccc(OC)cc1.
What is the InChIKey of 1-ethyl-3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-2-[(1-phenylcyclobutyl)methyl]guanidine?
The InChIKey is KLXZZLNLHQDHFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O2/c1-3-24-22(25-16-21(27)18-10-12-20(28-2)13-11-18)26-17-23(14-7-15-23)19-8-5-4-6-9-19/h4-6,8-13,21,27H,3,7,14-17H2,1-2H3,(H2,24,25,26).
What are the key properties of 1-ethyl-3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-2-[(1-phenylcyclobutyl)methyl]guanidine?
1-ethyl-3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-2-[(1-phenylcyclobutyl)methyl]guanidine has a molecular weight of 381.52 g/mol, XLogP of 3.41, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-2-[(1-phenylcyclobutyl)methyl]guanidine is sourced from PubChem (CID 111998325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).