4-[3-(2-ethylimidazol-1-yl)propylamino]-6-fluoroquinoline-3-carbonitrile

C18H18FN5 — CID 91953565

IUPAC4-[3-(2-ethylimidazol-1-yl)propylamino]-6-fluoroquinoline-3-carbonitrile
SMILESCCc1nccn1CCCNc1c(C#N)cnc2ccc(F)cc12
InChIInChI=1S/C18H18FN5/c1-2-17-21-7-9-24(17)8-3-6-22-18-13(11-20)12-23-16-5-4-14(19)10-15(16)18/h4-5,7,9-10,12H,2-3,6,8H2,1H3,(H,22,23)
InChIKeySSMJIBUZCRHJOO-UHFFFAOYSA-N
MW323.38 g/mol
LogP3.51
Rot. Bonds6

About 4-[3-(2-ethylimidazol-1-yl)propylamino]-6-fluoroquinoline-3-carbonitrile

4-[3-(2-ethylimidazol-1-yl)propylamino]-6-fluoroquinoline-3-carbonitrile (PubChem CID 91953565) has the molecular formula C18H18FN5 and a molecular weight of 323.38 g/mol. Its IUPAC name is 4-[3-(2-ethylimidazol-1-yl)propylamino]-6-fluoroquinoline-3-carbonitrile.

Molecular Properties

Compound Name4-[3-(2-ethylimidazol-1-yl)propylamino]-6-fluoroquinoline-3-carbonitrile
PubChem CID91953565
Molecular FormulaC18H18FN5
Molecular Weight323.38 g/mol
Exact Mass323.15
IUPAC Name4-[3-(2-ethylimidazol-1-yl)propylamino]-6-fluoroquinoline-3-carbonitrile
SMILESCCc1nccn1CCCNc1c(C#N)cnc2ccc(F)cc12
InChIInChI=1S/C18H18FN5/c1-2-17-21-7-9-24(17)8-3-6-22-18-13(11-20)12-23-16-5-4-14(19)10-15(16)18/h4-5,7,9-10,12H,2-3,6,8H2,1H3,(H,22,23)
InChIKeySSMJIBUZCRHJOO-UHFFFAOYSA-N
XLogP3.51
TPSA66.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.38
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(2-ethylimidazol-1-yl)propyl]-1-(6-fluoroquinolin-4-yl)piperidine-4-carboxamide
CID 91952370
6-bromo-4-(propylamino)quinoline-3-carbonitrile
CID 62190068
6-(dimethylamino)-4-(propylamino)quinoline-3-carbonitrile
CID 62187998
6-(difluoromethoxy)-4-(2-pyrazol-1-ylethylamino)quinoline-3-carbonitrile
CID 133294101
6-ethoxy-4-[(4-fluorophenyl)methylamino]quinoline-3-carbonitrile
CID 50768558
4-(2-pyrazol-1-ylethylamino)quinoline-3-carbonitrile
CID 61463091
6-fluoro-4-(3-methoxyanilino)quinoline-3-carbonitrile
CID 50768577
4-(propylamino)quinoline-3-carbonitrile
CID 43668866
2-ethyl-1-[6-(2-ethylimidazol-1-yl)hexyl]imidazole
CID 132598751
7-methyl-4-[3-(3-methylindazol-2-yl)propylamino]quinoline-3-carbonitrile
CID 91953537
6-(difluoromethoxy)-4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]quinoline-3-carbonitrile
CID 133434055
5-(2-ethylimidazol-1-yl)-2,2-dimethylpentanenitrile
CID 65255231

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-ethylimidazol-1-yl)propylamino]-6-fluoroquinoline-3-carbonitrile?
The IUPAC name of 4-[3-(2-ethylimidazol-1-yl)propylamino]-6-fluoroquinoline-3-carbonitrile (CID 91953565) is 4-[3-(2-ethylimidazol-1-yl)propylamino]-6-fluoroquinoline-3-carbonitrile.
What is the SMILES notation for 4-[3-(2-ethylimidazol-1-yl)propylamino]-6-fluoroquinoline-3-carbonitrile?
The canonical SMILES for 4-[3-(2-ethylimidazol-1-yl)propylamino]-6-fluoroquinoline-3-carbonitrile is CCc1nccn1CCCNc1c(C#N)cnc2ccc(F)cc12.
What is the InChIKey of 4-[3-(2-ethylimidazol-1-yl)propylamino]-6-fluoroquinoline-3-carbonitrile?
The InChIKey is SSMJIBUZCRHJOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN5/c1-2-17-21-7-9-24(17)8-3-6-22-18-13(11-20)12-23-16-5-4-14(19)10-15(16)18/h4-5,7,9-10,12H,2-3,6,8H2,1H3,(H,22,23).
What are the key properties of 4-[3-(2-ethylimidazol-1-yl)propylamino]-6-fluoroquinoline-3-carbonitrile?
4-[3-(2-ethylimidazol-1-yl)propylamino]-6-fluoroquinoline-3-carbonitrile has a molecular weight of 323.38 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-ethylimidazol-1-yl)propylamino]-6-fluoroquinoline-3-carbonitrile is sourced from PubChem (CID 91953565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).