4-[3-[(E)-5-(hydroxyamino)pent-1-enyl]-4-methoxy-N-methylanilino]quinoline-2-carbonitrile

C23H24N4O2 — CID 162786420

IUPAC4-[3-[(E)-5-(hydroxyamino)pent-1-enyl]-4-methoxy-N-methylanilino]quinoline-2-carbonitrile
SMILESCOc1ccc(N(C)c2cc(C#N)nc3ccccc23)cc1/C=C/CCCNO
InChIInChI=1S/C23H24N4O2/c1-27(22-15-18(16-24)26-21-10-6-5-9-20(21)22)19-11-12-23(29-2)17(14-19)8-4-3-7-13-25-28/h4-6,8-12,14-15,25,28H,3,7,13H2,1-2H3/b8-4+
InChIKeyQQNNIDLEJUGSJF-XBXARRHUSA-N
MW388.47 g/mol
LogP4.66
Rot. Bonds8

About 4-[3-[(E)-5-(hydroxyamino)pent-1-enyl]-4-methoxy-N-methylanilino]quinoline-2-carbonitrile

4-[3-[(E)-5-(hydroxyamino)pent-1-enyl]-4-methoxy-N-methylanilino]quinoline-2-carbonitrile (PubChem CID 162786420) has the molecular formula C23H24N4O2 and a molecular weight of 388.47 g/mol. Its IUPAC name is 4-[3-[(E)-5-(hydroxyamino)pent-1-enyl]-4-methoxy-N-methylanilino]quinoline-2-carbonitrile.

Molecular Properties

Compound Name4-[3-[(E)-5-(hydroxyamino)pent-1-enyl]-4-methoxy-N-methylanilino]quinoline-2-carbonitrile
PubChem CID162786420
Molecular FormulaC23H24N4O2
Molecular Weight388.47 g/mol
Exact Mass388.19
IUPAC Name4-[3-[(E)-5-(hydroxyamino)pent-1-enyl]-4-methoxy-N-methylanilino]quinoline-2-carbonitrile
SMILESCOc1ccc(N(C)c2cc(C#N)nc3ccccc23)cc1/C=C/CCCNO
InChIInChI=1S/C23H24N4O2/c1-27(22-15-18(16-24)26-21-10-6-5-9-20(21)22)19-11-12-23(29-2)17(14-19)8-4-3-7-13-25-28/h4-6,8-12,14-15,25,28H,3,7,13H2,1-2H3/b8-4+
InChIKeyQQNNIDLEJUGSJF-XBXARRHUSA-N
XLogP4.66
TPSA81.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 4-[3-[(E)-5-(hydroxyamino)pent-1-enyl]-4-methoxy-N-methylanilino]quinoline-2-carbonitrile?
The IUPAC name of 4-[3-[(E)-5-(hydroxyamino)pent-1-enyl]-4-methoxy-N-methylanilino]quinoline-2-carbonitrile (CID 162786420) is 4-[3-[(E)-5-(hydroxyamino)pent-1-enyl]-4-methoxy-N-methylanilino]quinoline-2-carbonitrile.
What is the SMILES notation for 4-[3-[(E)-5-(hydroxyamino)pent-1-enyl]-4-methoxy-N-methylanilino]quinoline-2-carbonitrile?
The canonical SMILES for 4-[3-[(E)-5-(hydroxyamino)pent-1-enyl]-4-methoxy-N-methylanilino]quinoline-2-carbonitrile is COc1ccc(N(C)c2cc(C#N)nc3ccccc23)cc1/C=C/CCCNO.
What is the InChIKey of 4-[3-[(E)-5-(hydroxyamino)pent-1-enyl]-4-methoxy-N-methylanilino]quinoline-2-carbonitrile?
The InChIKey is QQNNIDLEJUGSJF-XBXARRHUSA-N. The full InChI is InChI=1S/C23H24N4O2/c1-27(22-15-18(16-24)26-21-10-6-5-9-20(21)22)19-11-12-23(29-2)17(14-19)8-4-3-7-13-25-28/h4-6,8-12,14-15,25,28H,3,7,13H2,1-2H3/b8-4+.
What are the key properties of 4-[3-[(E)-5-(hydroxyamino)pent-1-enyl]-4-methoxy-N-methylanilino]quinoline-2-carbonitrile?
4-[3-[(E)-5-(hydroxyamino)pent-1-enyl]-4-methoxy-N-methylanilino]quinoline-2-carbonitrile has a molecular weight of 388.47 g/mol, XLogP of 4.66, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(E)-5-(hydroxyamino)pent-1-enyl]-4-methoxy-N-methylanilino]quinoline-2-carbonitrile is sourced from PubChem (CID 162786420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).