1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine

C22H31N3O4 — CID 109416934

IUPAC1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cc(OC)c(OC)cc1OC)NCC(C)(O)c1ccccc1
InChIInChI=1S/C22H31N3O4/c1-6-23-21(25-15-22(2,26)17-10-8-7-9-11-17)24-14-16-12-19(28-4)20(29-5)13-18(16)27-3/h7-13,26H,6,14-15H2,1-5H3,(H2,23,24,25)
InChIKeyHIJCNDREFBHJNP-UHFFFAOYSA-N
MW401.51 g/mol
LogP2.68
Rot. Bonds9

About 1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine

1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine (PubChem CID 109416934) has the molecular formula C22H31N3O4 and a molecular weight of 401.51 g/mol. Its IUPAC name is 1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine
PubChem CID109416934
Molecular FormulaC22H31N3O4
Molecular Weight401.51 g/mol
Exact Mass401.23
IUPAC Name1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cc(OC)c(OC)cc1OC)NCC(C)(O)c1ccccc1
InChIInChI=1S/C22H31N3O4/c1-6-23-21(25-15-22(2,26)17-10-8-7-9-11-17)24-14-16-12-19(28-4)20(29-5)13-18(16)27-3/h7-13,26H,6,14-15H2,1-5H3,(H2,23,24,25)
InChIKeyHIJCNDREFBHJNP-UHFFFAOYSA-N
XLogP2.68
TPSA84.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine
CID 111656218
2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine
CID 109417142
1-ethyl-3-[(2-methoxyphenyl)methyl]-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine
CID 111217533
1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111654045
1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 109417884
1-ethyl-3-[[2-(trifluoromethoxy)phenyl]methyl]-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111368262
1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine
CID 109417008
1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[(2-methoxy-4-pyridinyl)methyl]guanidine;hydroiodide
CID 109417897
1-(cyclopropylmethyl)-3-ethyl-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111368242
1-[2-(2-chlorophenyl)ethyl]-3-ethyl-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111368310
1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[[4-(2-methoxyethoxy)phenyl]methyl]guanidine;hydroiodide
CID 109418583
2-[(4-chlorophenyl)methyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine
CID 109418390

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine (CID 109416934) is 1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine is CCN/C(=N\Cc1cc(OC)c(OC)cc1OC)NCC(C)(O)c1ccccc1.
What is the InChIKey of 1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine?
The InChIKey is HIJCNDREFBHJNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O4/c1-6-23-21(25-15-22(2,26)17-10-8-7-9-11-17)24-14-16-12-19(28-4)20(29-5)13-18(16)27-3/h7-13,26H,6,14-15H2,1-5H3,(H2,23,24,25).
What are the key properties of 1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine?
1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine has a molecular weight of 401.51 g/mol, XLogP of 2.68, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine is sourced from PubChem (CID 109416934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).