1-[3-[(E)-but-3-enylideneamino]oxypropyl]-2-(ethoxymethyl)imidazo[4,5-c]quinolin-4-amine;(E)-3-fluoropent-2-ene

C25H34FN5O2 — CID 143008337

IUPAC1-[3-[(E)-but-3-enylideneamino]oxypropyl]-2-(ethoxymethyl)imidazo[4,5-c]quinolin-4-amine;(E)-3-fluoropent-2-ene
SMILESC/C=C(/F)CC.C=CC/C=N/OCCCn1c(COCC)nc2c(N)nc3ccccc3c21
InChIInChI=1S/C20H25N5O2.C5H9F/c1-3-5-11-22-27-13-8-12-25-17(14-26-4-2)24-18-19(25)15-9-6-7-10-16(15)23-20(18)21;1-3-5(6)4-2/h3,6-7,9-11H,1,4-5,8,12-14H2,2H3,(H2,21,23);3H,4H2,1-2H3/b22-11+;5-3+
InChIKeyQRDHAWWYOXHYEC-FOCJPXFQSA-N
MW455.58 g/mol
LogP5.94
Rot. Bonds11

About 1-[3-[(E)-but-3-enylideneamino]oxypropyl]-2-(ethoxymethyl)imidazo[4,5-c]quinolin-4-amine;(E)-3-fluoropent-2-ene

1-[3-[(E)-but-3-enylideneamino]oxypropyl]-2-(ethoxymethyl)imidazo[4,5-c]quinolin-4-amine;(E)-3-fluoropent-2-ene (PubChem CID 143008337) has the molecular formula C25H34FN5O2 and a molecular weight of 455.58 g/mol. Its IUPAC name is 1-[3-[(E)-but-3-enylideneamino]oxypropyl]-2-(ethoxymethyl)imidazo[4,5-c]quinolin-4-amine;(E)-3-fluoropent-2-ene.

Molecular Properties

Compound Name1-[3-[(E)-but-3-enylideneamino]oxypropyl]-2-(ethoxymethyl)imidazo[4,5-c]quinolin-4-amine;(E)-3-fluoropent-2-ene
PubChem CID143008337
Molecular FormulaC25H34FN5O2
Molecular Weight455.58 g/mol
Exact Mass455.27
IUPAC Name1-[3-[(E)-but-3-enylideneamino]oxypropyl]-2-(ethoxymethyl)imidazo[4,5-c]quinolin-4-amine;(E)-3-fluoropent-2-ene
SMILESC/C=C(/F)CC.C=CC/C=N/OCCCn1c(COCC)nc2c(N)nc3ccccc3c21
InChIInChI=1S/C20H25N5O2.C5H9F/c1-3-5-11-22-27-13-8-12-25-17(14-26-4-2)24-18-19(25)15-9-6-7-10-16(15)23-20(18)21;1-3-5(6)4-2/h3,6-7,9-11H,1,4-5,8,12-14H2,2H3,(H2,21,23);3H,4H2,1-2H3/b22-11+;5-3+
InChIKeyQRDHAWWYOXHYEC-FOCJPXFQSA-N
XLogP5.94
TPSA87.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.58
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(E)-but-3-enylideneamino]oxypropyl]-2-(ethoxymethyl)imidazo[4,5-c]quinolin-4-amine;(E)-3-fluoropent-2-ene?
The IUPAC name of 1-[3-[(E)-but-3-enylideneamino]oxypropyl]-2-(ethoxymethyl)imidazo[4,5-c]quinolin-4-amine;(E)-3-fluoropent-2-ene (CID 143008337) is 1-[3-[(E)-but-3-enylideneamino]oxypropyl]-2-(ethoxymethyl)imidazo[4,5-c]quinolin-4-amine;(E)-3-fluoropent-2-ene.
What is the SMILES notation for 1-[3-[(E)-but-3-enylideneamino]oxypropyl]-2-(ethoxymethyl)imidazo[4,5-c]quinolin-4-amine;(E)-3-fluoropent-2-ene?
The canonical SMILES for 1-[3-[(E)-but-3-enylideneamino]oxypropyl]-2-(ethoxymethyl)imidazo[4,5-c]quinolin-4-amine;(E)-3-fluoropent-2-ene is C/C=C(/F)CC.C=CC/C=N/OCCCn1c(COCC)nc2c(N)nc3ccccc3c21.
What is the InChIKey of 1-[3-[(E)-but-3-enylideneamino]oxypropyl]-2-(ethoxymethyl)imidazo[4,5-c]quinolin-4-amine;(E)-3-fluoropent-2-ene?
The InChIKey is QRDHAWWYOXHYEC-FOCJPXFQSA-N. The full InChI is InChI=1S/C20H25N5O2.C5H9F/c1-3-5-11-22-27-13-8-12-25-17(14-26-4-2)24-18-19(25)15-9-6-7-10-16(15)23-20(18)21;1-3-5(6)4-2/h3,6-7,9-11H,1,4-5,8,12-14H2,2H3,(H2,21,23);3H,4H2,1-2H3/b22-11+;5-3+.
What are the key properties of 1-[3-[(E)-but-3-enylideneamino]oxypropyl]-2-(ethoxymethyl)imidazo[4,5-c]quinolin-4-amine;(E)-3-fluoropent-2-ene?
1-[3-[(E)-but-3-enylideneamino]oxypropyl]-2-(ethoxymethyl)imidazo[4,5-c]quinolin-4-amine;(E)-3-fluoropent-2-ene has a molecular weight of 455.58 g/mol, XLogP of 5.94, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(E)-but-3-enylideneamino]oxypropyl]-2-(ethoxymethyl)imidazo[4,5-c]quinolin-4-amine;(E)-3-fluoropent-2-ene is sourced from PubChem (CID 143008337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).