2-[[4-(diethylamino)-3-fluorophenyl]methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine

C19H32FN5 — CID 111804317

IUPAC2-[[4-(diethylamino)-3-fluorophenyl]methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
SMILESCCN(CC)c1ccc(C/N=C(\N)NCC2CCCN2CC)cc1F
InChIInChI=1S/C19H32FN5/c1-4-24(5-2)18-10-9-15(12-17(18)20)13-22-19(21)23-14-16-8-7-11-25(16)6-3/h9-10,12,16H,4-8,11,13-14H2,1-3H3,(H3,21,22,23)
InChIKeyDTFCVMRRLZIVQU-UHFFFAOYSA-N
MW349.50 g/mol
LogP2.56
Rot. Bonds8

About 2-[[4-(diethylamino)-3-fluorophenyl]methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine

2-[[4-(diethylamino)-3-fluorophenyl]methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine (PubChem CID 111804317) has the molecular formula C19H32FN5 and a molecular weight of 349.50 g/mol. Its IUPAC name is 2-[[4-(diethylamino)-3-fluorophenyl]methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine.

Molecular Properties

Compound Name2-[[4-(diethylamino)-3-fluorophenyl]methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
PubChem CID111804317
Molecular FormulaC19H32FN5
Molecular Weight349.50 g/mol
Exact Mass349.26
IUPAC Name2-[[4-(diethylamino)-3-fluorophenyl]methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
SMILESCCN(CC)c1ccc(C/N=C(\N)NCC2CCCN2CC)cc1F
InChIInChI=1S/C19H32FN5/c1-4-24(5-2)18-10-9-15(12-17(18)20)13-22-19(21)23-14-16-8-7-11-25(16)6-3/h9-10,12,16H,4-8,11,13-14H2,1-3H3,(H3,21,22,23)
InChIKeyDTFCVMRRLZIVQU-UHFFFAOYSA-N
XLogP2.56
TPSA56.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 52.56
H-Bond Donors ≤ 52
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

1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(3-fluoro-4-hydroxyphenyl)methyl]guanidine
CID 111817052
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(3-fluoro-4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111067081
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(3-fluorophenyl)methyl]guanidine
CID 111044154
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(3-fluorophenyl)methyl]guanidine;hydroiodide
CID 111044153
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]guanidine
CID 111068341
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111805061
2-[(4-tert-butylphenyl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111045482
2-[(3-bromo-5-fluorophenyl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111076975
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine
CID 111024399
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]guanidine
CID 111087736
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(4-methoxy-3-methylphenyl)methyl]guanidine
CID 111095756
2-[(3-bromo-5-fluorophenyl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111076974

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(diethylamino)-3-fluorophenyl]methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine?
The IUPAC name of 2-[[4-(diethylamino)-3-fluorophenyl]methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine (CID 111804317) is 2-[[4-(diethylamino)-3-fluorophenyl]methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine.
What is the SMILES notation for 2-[[4-(diethylamino)-3-fluorophenyl]methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine?
The canonical SMILES for 2-[[4-(diethylamino)-3-fluorophenyl]methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine is CCN(CC)c1ccc(C/N=C(\N)NCC2CCCN2CC)cc1F.
What is the InChIKey of 2-[[4-(diethylamino)-3-fluorophenyl]methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine?
The InChIKey is DTFCVMRRLZIVQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32FN5/c1-4-24(5-2)18-10-9-15(12-17(18)20)13-22-19(21)23-14-16-8-7-11-25(16)6-3/h9-10,12,16H,4-8,11,13-14H2,1-3H3,(H3,21,22,23).
What are the key properties of 2-[[4-(diethylamino)-3-fluorophenyl]methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine?
2-[[4-(diethylamino)-3-fluorophenyl]methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine has a molecular weight of 349.50 g/mol, XLogP of 2.56, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(diethylamino)-3-fluorophenyl]methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine is sourced from PubChem (CID 111804317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).