1-ethyl-2-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-(3-hydroxy-3-phenylpropyl)guanidine

C22H28FN3O — CID 111665708

IUPAC1-ethyl-2-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-(3-hydroxy-3-phenylpropyl)guanidine
SMILESCCN/C(=N\CC1(c2ccc(F)cc2)CC1)NCCC(O)c1ccccc1
InChIInChI=1S/C22H28FN3O/c1-2-24-21(25-15-12-20(27)17-6-4-3-5-7-17)26-16-22(13-14-22)18-8-10-19(23)11-9-18/h3-11,20,27H,2,12-16H2,1H3,(H2,24,25,26)
InChIKeyUAOFDOSQGNDDHA-UHFFFAOYSA-N
MW369.48 g/mol
LogP3.54
Rot. Bonds8

About 1-ethyl-2-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-(3-hydroxy-3-phenylpropyl)guanidine

1-ethyl-2-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-(3-hydroxy-3-phenylpropyl)guanidine (PubChem CID 111665708) has the molecular formula C22H28FN3O and a molecular weight of 369.48 g/mol. Its IUPAC name is 1-ethyl-2-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-(3-hydroxy-3-phenylpropyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-(3-hydroxy-3-phenylpropyl)guanidine
PubChem CID111665708
Molecular FormulaC22H28FN3O
Molecular Weight369.48 g/mol
Exact Mass369.22
IUPAC Name1-ethyl-2-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-(3-hydroxy-3-phenylpropyl)guanidine
SMILESCCN/C(=N\CC1(c2ccc(F)cc2)CC1)NCCC(O)c1ccccc1
InChIInChI=1S/C22H28FN3O/c1-2-24-21(25-15-12-20(27)17-6-4-3-5-7-17)26-16-22(13-14-22)18-8-10-19(23)11-9-18/h3-11,20,27H,2,12-16H2,1H3,(H2,24,25,26)
InChIKeyUAOFDOSQGNDDHA-UHFFFAOYSA-N
XLogP3.54
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.48
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-3-phenylpropyl)-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine
CID 111665080
1-ethyl-2-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111191404
1-ethyl-2-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-propan-2-ylguanidine;hydroiodide
CID 111126844
1-tert-butyl-3-ethyl-2-[[1-(4-fluorophenyl)cyclopropyl]methyl]guanidine;hydroiodide
CID 110966779
1-ethyl-2-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-(3-methoxypropyl)guanidine;hydroiodide
CID 110976134
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[(4-phenyloxan-4-yl)methyl]guanidine
CID 111230819
1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-propylguanidine
CID 111665374
1-(cyclopropylmethyl)-3-ethyl-2-[[1-(4-fluorophenyl)cyclopropyl]methyl]guanidine
CID 111869798
1-ethyl-2-[(1-phenylcyclopropyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111999914
1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[(1-phenylcyclopropyl)methyl]guanidine
CID 109410657
1-butyl-3-ethyl-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]guanidine
CID 111151250
1-ethyl-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-3-(2-methylpropyl)guanidine
CID 111180013

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-(3-hydroxy-3-phenylpropyl)guanidine?
The IUPAC name of 1-ethyl-2-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-(3-hydroxy-3-phenylpropyl)guanidine (CID 111665708) is 1-ethyl-2-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-(3-hydroxy-3-phenylpropyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-(3-hydroxy-3-phenylpropyl)guanidine?
The canonical SMILES for 1-ethyl-2-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-(3-hydroxy-3-phenylpropyl)guanidine is CCN/C(=N\CC1(c2ccc(F)cc2)CC1)NCCC(O)c1ccccc1.
What is the InChIKey of 1-ethyl-2-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-(3-hydroxy-3-phenylpropyl)guanidine?
The InChIKey is UAOFDOSQGNDDHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3O/c1-2-24-21(25-15-12-20(27)17-6-4-3-5-7-17)26-16-22(13-14-22)18-8-10-19(23)11-9-18/h3-11,20,27H,2,12-16H2,1H3,(H2,24,25,26).
What are the key properties of 1-ethyl-2-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-(3-hydroxy-3-phenylpropyl)guanidine?
1-ethyl-2-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-(3-hydroxy-3-phenylpropyl)guanidine has a molecular weight of 369.48 g/mol, XLogP of 3.54, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-(3-hydroxy-3-phenylpropyl)guanidine is sourced from PubChem (CID 111665708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).