2-[(5-cyano-2-fluorophenyl)methyl]-3-ethyl-1-[(1-ethylpyrrolidin-2-yl)methyl]-1-methylguanidine

C19H28FN5 — CID 111991193

IUPAC2-[(5-cyano-2-fluorophenyl)methyl]-3-ethyl-1-[(1-ethylpyrrolidin-2-yl)methyl]-1-methylguanidine
SMILESCCN/C(=N\Cc1cc(C#N)ccc1F)N(C)CC1CCCN1CC
InChIInChI=1S/C19H28FN5/c1-4-22-19(24(3)14-17-7-6-10-25(17)5-2)23-13-16-11-15(12-21)8-9-18(16)20/h8-9,11,17H,4-7,10,13-14H2,1-3H3,(H,22,23)
InChIKeyAEONSCWKYDRMPP-UHFFFAOYSA-N
MW345.47 g/mol
LogP2.58
Rot. Bonds6

About 2-[(5-cyano-2-fluorophenyl)methyl]-3-ethyl-1-[(1-ethylpyrrolidin-2-yl)methyl]-1-methylguanidine

2-[(5-cyano-2-fluorophenyl)methyl]-3-ethyl-1-[(1-ethylpyrrolidin-2-yl)methyl]-1-methylguanidine (PubChem CID 111991193) has the molecular formula C19H28FN5 and a molecular weight of 345.47 g/mol. Its IUPAC name is 2-[(5-cyano-2-fluorophenyl)methyl]-3-ethyl-1-[(1-ethylpyrrolidin-2-yl)methyl]-1-methylguanidine.

Molecular Properties

Compound Name2-[(5-cyano-2-fluorophenyl)methyl]-3-ethyl-1-[(1-ethylpyrrolidin-2-yl)methyl]-1-methylguanidine
PubChem CID111991193
Molecular FormulaC19H28FN5
Molecular Weight345.47 g/mol
Exact Mass345.23
IUPAC Name2-[(5-cyano-2-fluorophenyl)methyl]-3-ethyl-1-[(1-ethylpyrrolidin-2-yl)methyl]-1-methylguanidine
SMILESCCN/C(=N\Cc1cc(C#N)ccc1F)N(C)CC1CCCN1CC
InChIInChI=1S/C19H28FN5/c1-4-22-19(24(3)14-17-7-6-10-25(17)5-2)23-13-16-11-15(12-21)8-9-18(16)20/h8-9,11,17H,4-7,10,13-14H2,1-3H3,(H,22,23)
InChIKeyAEONSCWKYDRMPP-UHFFFAOYSA-N
XLogP2.58
TPSA54.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 52.58
H-Bond Donors ≤ 51
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

N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethylpyrrolidine-1-carboximidamide
CID 111493054
N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111493053
2-[(5-cyano-2-fluorophenyl)methyl]-1,3-diethylguanidine
CID 86777917
N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethyl-3-phenylpyrrolidine-1-carboximidamide
CID 111992867
N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111996224
2-[(5-cyano-2-fluorophenyl)methyl]-1-(1-cyclopentylpiperidin-4-yl)-3-ethylguanidine
CID 111992523
2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-ethyl-1-[(1-ethylpyrrolidin-2-yl)methyl]-1-methylguanidine
CID 109404703
methyl 4-[[N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111993763
N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111993301
2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine
CID 111521777
2-[(5-cyano-2-fluorophenyl)methyl]-1-[1-(2-cyanophenyl)piperidin-3-yl]-3-ethylguanidine
CID 111996305
2-[(5-bromo-2-fluorophenyl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111064562

Frequently Asked Questions

What is the IUPAC name of 2-[(5-cyano-2-fluorophenyl)methyl]-3-ethyl-1-[(1-ethylpyrrolidin-2-yl)methyl]-1-methylguanidine?
The IUPAC name of 2-[(5-cyano-2-fluorophenyl)methyl]-3-ethyl-1-[(1-ethylpyrrolidin-2-yl)methyl]-1-methylguanidine (CID 111991193) is 2-[(5-cyano-2-fluorophenyl)methyl]-3-ethyl-1-[(1-ethylpyrrolidin-2-yl)methyl]-1-methylguanidine.
What is the SMILES notation for 2-[(5-cyano-2-fluorophenyl)methyl]-3-ethyl-1-[(1-ethylpyrrolidin-2-yl)methyl]-1-methylguanidine?
The canonical SMILES for 2-[(5-cyano-2-fluorophenyl)methyl]-3-ethyl-1-[(1-ethylpyrrolidin-2-yl)methyl]-1-methylguanidine is CCN/C(=N\Cc1cc(C#N)ccc1F)N(C)CC1CCCN1CC.
What is the InChIKey of 2-[(5-cyano-2-fluorophenyl)methyl]-3-ethyl-1-[(1-ethylpyrrolidin-2-yl)methyl]-1-methylguanidine?
The InChIKey is AEONSCWKYDRMPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28FN5/c1-4-22-19(24(3)14-17-7-6-10-25(17)5-2)23-13-16-11-15(12-21)8-9-18(16)20/h8-9,11,17H,4-7,10,13-14H2,1-3H3,(H,22,23).
What are the key properties of 2-[(5-cyano-2-fluorophenyl)methyl]-3-ethyl-1-[(1-ethylpyrrolidin-2-yl)methyl]-1-methylguanidine?
2-[(5-cyano-2-fluorophenyl)methyl]-3-ethyl-1-[(1-ethylpyrrolidin-2-yl)methyl]-1-methylguanidine has a molecular weight of 345.47 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-cyano-2-fluorophenyl)methyl]-3-ethyl-1-[(1-ethylpyrrolidin-2-yl)methyl]-1-methylguanidine is sourced from PubChem (CID 111991193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).