1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine

C23H33N3O2 — CID 109418408

IUPAC1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(COC(C)C)cc1)NCC(C)(O)c1ccccc1
InChIInChI=1S/C23H33N3O2/c1-5-24-22(26-17-23(4,27)21-9-7-6-8-10-21)25-15-19-11-13-20(14-12-19)16-28-18(2)3/h6-14,18,27H,5,15-17H2,1-4H3,(H2,24,25,26)
InChIKeyTWHNIERDUTVDQI-UHFFFAOYSA-N
MW383.54 g/mol
LogP3.57
Rot. Bonds9

About 1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine

1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine (PubChem CID 109418408) has the molecular formula C23H33N3O2 and a molecular weight of 383.54 g/mol. Its IUPAC name is 1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine
PubChem CID109418408
Molecular FormulaC23H33N3O2
Molecular Weight383.54 g/mol
Exact Mass383.26
IUPAC Name1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(COC(C)C)cc1)NCC(C)(O)c1ccccc1
InChIInChI=1S/C23H33N3O2/c1-5-24-22(26-17-23(4,27)21-9-7-6-8-10-21)25-15-19-11-13-20(14-12-19)16-28-18(2)3/h6-14,18,27H,5,15-17H2,1-4H3,(H2,24,25,26)
InChIKeyTWHNIERDUTVDQI-UHFFFAOYSA-N
XLogP3.57
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.54
LogP ≤ 53.57
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

2-[(4-chlorophenyl)methyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine
CID 109418390
N-[4-[[[ethylamino-[(2-hydroxy-2-phenylpropyl)amino]methylidene]amino]methyl]phenyl]-2-methylpropanamide
CID 109417928
2-[[4-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine
CID 109418128
2-[(4-cyanophenyl)methyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide
CID 109417657
1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine
CID 109417820
4-[[[ethylamino-[(2-hydroxy-2-phenylpropyl)amino]methylidene]amino]methyl]-N-methylbenzamide
CID 109417576
2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide
CID 109417621
1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[[4-(2-methoxyethoxy)phenyl]methyl]guanidine;hydroiodide
CID 109418583
1-ethyl-3-(2-methoxyethyl)-2-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine
CID 56801476
1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine
CID 109417242
1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[[4-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111672857
1-ethyl-3-[(2-methoxyphenyl)methyl]-2-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111216364

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine (CID 109418408) is 1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine is CCN/C(=N\Cc1ccc(COC(C)C)cc1)NCC(C)(O)c1ccccc1.
What is the InChIKey of 1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine?
The InChIKey is TWHNIERDUTVDQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O2/c1-5-24-22(26-17-23(4,27)21-9-7-6-8-10-21)25-15-19-11-13-20(14-12-19)16-28-18(2)3/h6-14,18,27H,5,15-17H2,1-4H3,(H2,24,25,26).
What are the key properties of 1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine?
1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine has a molecular weight of 383.54 g/mol, XLogP of 3.57, 9 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-phenylpropyl)-2-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 109418408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).