1-[(3R)-1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-ethyl-2-(1,2-oxazol-3-ylmethyl)guanidine

C17H21F2N5O — CID 97223485

IUPAC1-[(3R)-1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-ethyl-2-(1,2-oxazol-3-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1ccon1)N[C@@H]1CCN(c2ccc(F)cc2F)C1
InChIInChI=1S/C17H21F2N5O/c1-2-20-17(21-10-13-6-8-25-23-13)22-14-5-7-24(11-14)16-4-3-12(18)9-15(16)19/h3-4,6,8-9,14H,2,5,7,10-11H2,1H3,(H2,20,21,22)/t14-/m1/s1
InChIKeyDQGGTLYMJWXDLN-CQSZACIVSA-N
MW349.39 g/mol
LogP2.29
Rot. Bonds5

About 1-[(3R)-1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-ethyl-2-(1,2-oxazol-3-ylmethyl)guanidine

1-[(3R)-1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-ethyl-2-(1,2-oxazol-3-ylmethyl)guanidine (PubChem CID 97223485) has the molecular formula C17H21F2N5O and a molecular weight of 349.39 g/mol. Its IUPAC name is 1-[(3R)-1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-ethyl-2-(1,2-oxazol-3-ylmethyl)guanidine.

Molecular Properties

Compound Name1-[(3R)-1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-ethyl-2-(1,2-oxazol-3-ylmethyl)guanidine
PubChem CID97223485
Molecular FormulaC17H21F2N5O
Molecular Weight349.39 g/mol
Exact Mass349.17
IUPAC Name1-[(3R)-1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-ethyl-2-(1,2-oxazol-3-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1ccon1)N[C@@H]1CCN(c2ccc(F)cc2F)C1
InChIInChI=1S/C17H21F2N5O/c1-2-20-17(21-10-13-6-8-25-23-13)22-14-5-7-24(11-14)16-4-3-12(18)9-15(16)19/h3-4,6,8-9,14H,2,5,7,10-11H2,1H3,(H2,20,21,22)/t14-/m1/s1
InChIKeyDQGGTLYMJWXDLN-CQSZACIVSA-N
XLogP2.29
TPSA65.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 52.29
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

1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111920523
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-ethyl-2-(2-hydroxyethyl)guanidine;hydroiodide
CID 111993944
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111920529
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111921273
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-ethyl-2-(2-methylsulfonylethyl)guanidine
CID 111920797
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111920924
N-cyclopropyl-2-[[[[1-(2,4-difluorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]acetamide;hydroiodide
CID 111921054
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(5-sulfamoylthiophen-2-yl)methyl]guanidine
CID 111920913
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-ethyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide
CID 111920670
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-ethylguanidine
CID 111920915
methyl 5-[[[[[1-(2,4-difluorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide
CID 111920800
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111921247

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-ethyl-2-(1,2-oxazol-3-ylmethyl)guanidine?
The IUPAC name of 1-[(3R)-1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-ethyl-2-(1,2-oxazol-3-ylmethyl)guanidine (CID 97223485) is 1-[(3R)-1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-ethyl-2-(1,2-oxazol-3-ylmethyl)guanidine.
What is the SMILES notation for 1-[(3R)-1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-ethyl-2-(1,2-oxazol-3-ylmethyl)guanidine?
The canonical SMILES for 1-[(3R)-1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-ethyl-2-(1,2-oxazol-3-ylmethyl)guanidine is CCN/C(=N\Cc1ccon1)N[C@@H]1CCN(c2ccc(F)cc2F)C1.
What is the InChIKey of 1-[(3R)-1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-ethyl-2-(1,2-oxazol-3-ylmethyl)guanidine?
The InChIKey is DQGGTLYMJWXDLN-CQSZACIVSA-N. The full InChI is InChI=1S/C17H21F2N5O/c1-2-20-17(21-10-13-6-8-25-23-13)22-14-5-7-24(11-14)16-4-3-12(18)9-15(16)19/h3-4,6,8-9,14H,2,5,7,10-11H2,1H3,(H2,20,21,22)/t14-/m1/s1.
What are the key properties of 1-[(3R)-1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-ethyl-2-(1,2-oxazol-3-ylmethyl)guanidine?
1-[(3R)-1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-ethyl-2-(1,2-oxazol-3-ylmethyl)guanidine has a molecular weight of 349.39 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-ethyl-2-(1,2-oxazol-3-ylmethyl)guanidine is sourced from PubChem (CID 97223485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).