1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-methyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine

C23H24FN5O2 — CID 111913002

IUPAC1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-methyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine
SMILESC/N=C(\NCCc1coc(-c2ccc(F)cc2)n1)NC1CC(=O)N(c2ccccc2)C1
InChIInChI=1S/C23H24FN5O2/c1-25-23(28-19-13-21(30)29(14-19)20-5-3-2-4-6-20)26-12-11-18-15-31-22(27-18)16-7-9-17(24)10-8-16/h2-10,15,19H,11-14H2,1H3,(H2,25,26,28)
InChIKeyPRTOPDZGDJFWIK-UHFFFAOYSA-N
MW421.48 g/mol
LogP2.99
Rot. Bonds6

About 1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-methyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine

1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-methyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine (PubChem CID 111913002) has the molecular formula C23H24FN5O2 and a molecular weight of 421.48 g/mol. Its IUPAC name is 1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-methyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine.

Molecular Properties

Compound Name1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-methyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine
PubChem CID111913002
Molecular FormulaC23H24FN5O2
Molecular Weight421.48 g/mol
Exact Mass421.19
IUPAC Name1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-methyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine
SMILESC/N=C(\NCCc1coc(-c2ccc(F)cc2)n1)NC1CC(=O)N(c2ccccc2)C1
InChIInChI=1S/C23H24FN5O2/c1-25-23(28-19-13-21(30)29(14-19)20-5-3-2-4-6-20)26-12-11-18-15-31-22(27-18)16-7-9-17(24)10-8-16/h2-10,15,19H,11-14H2,1H3,(H2,25,26,28)
InChIKeyPRTOPDZGDJFWIK-UHFFFAOYSA-N
XLogP2.99
TPSA82.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N-[4-[2-[[N'-methyl-N-(5-oxo-1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]ethyl]phenyl]acetamide
CID 111912872
2-methyl-1-(5-oxo-1-phenylpyrrolidin-3-yl)-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111913380
2-methyl-N-[2-[[N'-methyl-N-(5-oxo-1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]ethyl]propanamide
CID 111913379
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine
CID 109394946
1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-methyl-3-(3-phenoxypropyl)guanidine
CID 111417533
1-(2-ethoxyethyl)-2-methyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine
CID 111913115
1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111353791
methyl 6-[[N'-methyl-N-(5-oxo-1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]hexanoate
CID 111913371
N-[2-[[N'-methyl-N-(5-oxo-1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide
CID 111913419
2-methyl-1-[4-[methyl(propan-2-yl)amino]butyl]-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine
CID 111912640
1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111216072
1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111015555

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-methyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine?
The IUPAC name of 1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-methyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine (CID 111913002) is 1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-methyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine.
What is the SMILES notation for 1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-methyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine?
The canonical SMILES for 1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-methyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine is C/N=C(\NCCc1coc(-c2ccc(F)cc2)n1)NC1CC(=O)N(c2ccccc2)C1.
What is the InChIKey of 1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-methyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine?
The InChIKey is PRTOPDZGDJFWIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN5O2/c1-25-23(28-19-13-21(30)29(14-19)20-5-3-2-4-6-20)26-12-11-18-15-31-22(27-18)16-7-9-17(24)10-8-16/h2-10,15,19H,11-14H2,1H3,(H2,25,26,28).
What are the key properties of 1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-methyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine?
1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-methyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine has a molecular weight of 421.48 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-methyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine is sourced from PubChem (CID 111913002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).