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

C24H32ClN3O2 — CID 109409357

IUPAC2-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-(3-hydroxy-2-phenylpropyl)guanidine
SMILESCCN/C(=N\CC1(c2ccccc2Cl)CCOCC1)NCC(CO)c1ccccc1
InChIInChI=1S/C24H32ClN3O2/c1-2-26-23(27-16-20(17-29)19-8-4-3-5-9-19)28-18-24(12-14-30-15-13-24)21-10-6-7-11-22(21)25/h3-11,20,29H,2,12-18H2,1H3,(H2,26,27,28)
InChIKeyJRPSXUUHRWEKLR-UHFFFAOYSA-N
MW429.99 g/mol
LogP3.72
Rot. Bonds8

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

2-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-(3-hydroxy-2-phenylpropyl)guanidine (PubChem CID 109409357) has the molecular formula C24H32ClN3O2 and a molecular weight of 429.99 g/mol. Its IUPAC name is 2-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-(3-hydroxy-2-phenylpropyl)guanidine.

Molecular Properties

Compound Name2-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-(3-hydroxy-2-phenylpropyl)guanidine
PubChem CID109409357
Molecular FormulaC24H32ClN3O2
Molecular Weight429.99 g/mol
Exact Mass429.22
IUPAC Name2-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-(3-hydroxy-2-phenylpropyl)guanidine
SMILESCCN/C(=N\CC1(c2ccccc2Cl)CCOCC1)NCC(CO)c1ccccc1
InChIInChI=1S/C24H32ClN3O2/c1-2-26-23(27-16-20(17-29)19-8-4-3-5-9-19)28-18-24(12-14-30-15-13-24)21-10-6-7-11-22(21)25/h3-11,20,29H,2,12-18H2,1H3,(H2,26,27,28)
InChIKeyJRPSXUUHRWEKLR-UHFFFAOYSA-N
XLogP3.72
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.99
LogP ≤ 53.72
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-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[(1-phenylcyclopropyl)methyl]guanidine
CID 109410657
1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[(4-methoxyoxan-4-yl)methyl]guanidine
CID 109407831
2-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111837287
2-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1-[3-(cyclopropylmethoxy)propyl]-3-ethylguanidine;hydroiodide
CID 111839798
2-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111834557
1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine
CID 111715478
2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-prop-2-ynylguanidine
CID 111850052
1-ethyl-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-(2-morpholin-4-ylpropyl)guanidine
CID 111020871
1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 109407912
2-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111179536
2-[[1-(2-ethoxyethyl)cyclopentyl]methyl]-1-ethyl-3-(3-hydroxy-2-phenylpropyl)guanidine
CID 109408364
2-[[1-(2-ethoxyethyl)cyclopentyl]methyl]-1-ethyl-3-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide
CID 109408363

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-(3-hydroxy-2-phenylpropyl)guanidine?
The IUPAC name of 2-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-(3-hydroxy-2-phenylpropyl)guanidine (CID 109409357) is 2-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-(3-hydroxy-2-phenylpropyl)guanidine.
What is the SMILES notation for 2-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-(3-hydroxy-2-phenylpropyl)guanidine?
The canonical SMILES for 2-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-(3-hydroxy-2-phenylpropyl)guanidine is CCN/C(=N\CC1(c2ccccc2Cl)CCOCC1)NCC(CO)c1ccccc1.
What is the InChIKey of 2-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-(3-hydroxy-2-phenylpropyl)guanidine?
The InChIKey is JRPSXUUHRWEKLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32ClN3O2/c1-2-26-23(27-16-20(17-29)19-8-4-3-5-9-19)28-18-24(12-14-30-15-13-24)21-10-6-7-11-22(21)25/h3-11,20,29H,2,12-18H2,1H3,(H2,26,27,28).
What are the key properties of 2-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-(3-hydroxy-2-phenylpropyl)guanidine?
2-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-(3-hydroxy-2-phenylpropyl)guanidine has a molecular weight of 429.99 g/mol, XLogP of 3.72, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-(3-hydroxy-2-phenylpropyl)guanidine is sourced from PubChem (CID 109409357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).