4-[2-ethoxyethyl(ethyl)amino]-3-fluorobenzenecarboximidamide

C13H20FN3O — CID 55227881

IUPAC4-[2-ethoxyethyl(ethyl)amino]-3-fluorobenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N(CC)CCOCC)c(F)c1
InChIInChI=1S/C13H20FN3O/c1-3-17(7-8-18-4-2)12-6-5-10(13(15)16)9-11(12)14/h5-6,9H,3-4,7-8H2,1-2H3,(H3,15,16)
InChIKeyCSQBTMZWDXSSCJ-UHFFFAOYSA-N
MW253.32 g/mol
LogP1.97
Rot. Bonds7

About 4-[2-ethoxyethyl(ethyl)amino]-3-fluorobenzenecarboximidamide

4-[2-ethoxyethyl(ethyl)amino]-3-fluorobenzenecarboximidamide (PubChem CID 55227881) has the molecular formula C13H20FN3O and a molecular weight of 253.32 g/mol. Its IUPAC name is 4-[2-ethoxyethyl(ethyl)amino]-3-fluorobenzenecarboximidamide.

Molecular Properties

Compound Name4-[2-ethoxyethyl(ethyl)amino]-3-fluorobenzenecarboximidamide
PubChem CID55227881
Molecular FormulaC13H20FN3O
Molecular Weight253.32 g/mol
Exact Mass253.16
IUPAC Name4-[2-ethoxyethyl(ethyl)amino]-3-fluorobenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N(CC)CCOCC)c(F)c1
InChIInChI=1S/C13H20FN3O/c1-3-17(7-8-18-4-2)12-6-5-10(13(15)16)9-11(12)14/h5-6,9H,3-4,7-8H2,1-2H3,(H3,15,16)
InChIKeyCSQBTMZWDXSSCJ-UHFFFAOYSA-N
XLogP1.97
TPSA62.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-[2-ethoxyethyl(ethyl)amino]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 77017437
1-[4-[2-ethoxyethyl(ethyl)amino]-3-fluorophenyl]ethanone
CID 63697407
4-[ethyl(2,2,2-trifluoroethyl)amino]-3-fluorobenzenecarboximidamide
CID 55011485
4-(dimethylamino)-3-fluorobenzenecarboximidamide
CID 43658256
4-[butan-2-yl(ethyl)amino]-3-fluorobenzenecarboximidamide
CID 43658301
2-[bis(2-ethoxyethyl)amino]-4-chlorobenzenecarboximidamide
CID 82939011
4-(diethylamino)-3,5-difluorobenzenecarboximidamide
CID 81293229
4-[butyl(ethyl)amino]-3-methylbenzenecarboximidamide
CID 54933264
4-[[ethyl(2-methoxyethyl)amino]methyl]-3-fluorobenzenecarboximidamide
CID 61446080
3-(diethylamino)-4-methylbenzenecarboximidamide
CID 173214309
4-[cyclopropylmethyl(methyl)amino]-3-fluorobenzenecarboximidamide
CID 60983822
4-[bis(2-methoxyethyl)amino]-3-bromobenzenecarboximidamide
CID 82799955

Frequently Asked Questions

What is the IUPAC name of 4-[2-ethoxyethyl(ethyl)amino]-3-fluorobenzenecarboximidamide?
The IUPAC name of 4-[2-ethoxyethyl(ethyl)amino]-3-fluorobenzenecarboximidamide (CID 55227881) is 4-[2-ethoxyethyl(ethyl)amino]-3-fluorobenzenecarboximidamide.
What is the SMILES notation for 4-[2-ethoxyethyl(ethyl)amino]-3-fluorobenzenecarboximidamide?
The canonical SMILES for 4-[2-ethoxyethyl(ethyl)amino]-3-fluorobenzenecarboximidamide is [H]/N=C(\N)c1ccc(N(CC)CCOCC)c(F)c1.
What is the InChIKey of 4-[2-ethoxyethyl(ethyl)amino]-3-fluorobenzenecarboximidamide?
The InChIKey is CSQBTMZWDXSSCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FN3O/c1-3-17(7-8-18-4-2)12-6-5-10(13(15)16)9-11(12)14/h5-6,9H,3-4,7-8H2,1-2H3,(H3,15,16).
What are the key properties of 4-[2-ethoxyethyl(ethyl)amino]-3-fluorobenzenecarboximidamide?
4-[2-ethoxyethyl(ethyl)amino]-3-fluorobenzenecarboximidamide has a molecular weight of 253.32 g/mol, XLogP of 1.97, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-ethoxyethyl(ethyl)amino]-3-fluorobenzenecarboximidamide is sourced from PubChem (CID 55227881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).