1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-ethylguanidine

C21H29F2N5O — CID 111920915

IUPAC1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-ethylguanidine
SMILESCCN/C(=N\CC(c1ccco1)N(C)C)NC1CCN(c2ccc(F)cc2F)C1
InChIInChI=1S/C21H29F2N5O/c1-4-24-21(25-13-19(27(2)3)20-6-5-11-29-20)26-16-9-10-28(14-16)18-8-7-15(22)12-17(18)23/h5-8,11-12,16,19H,4,9-10,13-14H2,1-3H3,(H2,24,25,26)
InChIKeyJOQBJOLIUKBORW-UHFFFAOYSA-N
MW405.49 g/mol
LogP2.99
Rot. Bonds7

About 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-ethylguanidine

1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-ethylguanidine (PubChem CID 111920915) has the molecular formula C21H29F2N5O and a molecular weight of 405.49 g/mol. Its IUPAC name is 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-ethylguanidine.

Molecular Properties

Compound Name1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-ethylguanidine
PubChem CID111920915
Molecular FormulaC21H29F2N5O
Molecular Weight405.49 g/mol
Exact Mass405.23
IUPAC Name1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-ethylguanidine
SMILESCCN/C(=N\CC(c1ccco1)N(C)C)NC1CCN(c2ccc(F)cc2F)C1
InChIInChI=1S/C21H29F2N5O/c1-4-24-21(25-13-19(27(2)3)20-6-5-11-29-20)26-16-9-10-28(14-16)18-8-7-15(22)12-17(18)23/h5-8,11-12,16,19H,4,9-10,13-14H2,1-3H3,(H2,24,25,26)
InChIKeyJOQBJOLIUKBORW-UHFFFAOYSA-N
XLogP2.99
TPSA56.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.49
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

1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-ethylguanidine;hydroiodide
CID 111921872
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-(2-methylsulfonylethyl)guanidine
CID 111920797
1-[(3R)-1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-ethyl-2-(1,2-oxazol-3-ylmethyl)guanidine
CID 97223485
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-[2-methoxyethyl(methyl)amino]ethyl]guanidine;hydroiodide
CID 111920908
N-cyclopropyl-2-[[[[1-(2,4-difluorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]acetamide;hydroiodide
CID 111921054
1-(1-benzylpiperidin-4-yl)-2-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-ethylguanidine;hydroiodide
CID 110986697
1-ethyl-3-[1-(3-fluorophenyl)piperidin-4-yl]-2-[2-(furan-2-yl)-2-hydroxyethyl]guanidine;hydroiodide
CID 111992578
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[4-(2-methoxyethoxy)butyl]guanidine
CID 111920815
ethyl 4-[[[[1-(2,4-difluorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]butanoate
CID 111920799
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111920529

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-ethylguanidine?
The IUPAC name of 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-ethylguanidine (CID 111920915) is 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-ethylguanidine.
What is the SMILES notation for 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-ethylguanidine?
The canonical SMILES for 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-ethylguanidine is CCN/C(=N\CC(c1ccco1)N(C)C)NC1CCN(c2ccc(F)cc2F)C1.
What is the InChIKey of 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-ethylguanidine?
The InChIKey is JOQBJOLIUKBORW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F2N5O/c1-4-24-21(25-13-19(27(2)3)20-6-5-11-29-20)26-16-9-10-28(14-16)18-8-7-15(22)12-17(18)23/h5-8,11-12,16,19H,4,9-10,13-14H2,1-3H3,(H2,24,25,26).
What are the key properties of 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-ethylguanidine?
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-ethylguanidine has a molecular weight of 405.49 g/mol, XLogP of 2.99, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-ethylguanidine is sourced from PubChem (CID 111920915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).