2-cyclopropyl-N-[(E)-(3,5-dichlorophenyl)methylideneamino]quinoline-4-carboxamide

C20H15Cl2N3O — CID 45108999

IUPAC2-cyclopropyl-N-[(E)-(3,5-dichlorophenyl)methylideneamino]quinoline-4-carboxamide
SMILESO=C(N/N=C/c1cc(Cl)cc(Cl)c1)c1cc(C2CC2)nc2ccccc12
InChIInChI=1S/C20H15Cl2N3O/c21-14-7-12(8-15(22)9-14)11-23-25-20(26)17-10-19(13-5-6-13)24-18-4-2-1-3-16(17)18/h1-4,7-11,13H,5-6H2,(H,25,26)/b23-11+
InChIKeyVHGKGRDTRCGVOG-FOKLQQMPSA-N
MW384.27 g/mol
LogP5.18
Rot. Bonds4

About 2-cyclopropyl-N-[(E)-(3,5-dichlorophenyl)methylideneamino]quinoline-4-carboxamide

2-cyclopropyl-N-[(E)-(3,5-dichlorophenyl)methylideneamino]quinoline-4-carboxamide (PubChem CID 45108999) has the molecular formula C20H15Cl2N3O and a molecular weight of 384.27 g/mol. Its IUPAC name is 2-cyclopropyl-N-[(E)-(3,5-dichlorophenyl)methylideneamino]quinoline-4-carboxamide.

Molecular Properties

Compound Name2-cyclopropyl-N-[(E)-(3,5-dichlorophenyl)methylideneamino]quinoline-4-carboxamide
PubChem CID45108999
Molecular FormulaC20H15Cl2N3O
Molecular Weight384.27 g/mol
Exact Mass383.06
IUPAC Name2-cyclopropyl-N-[(E)-(3,5-dichlorophenyl)methylideneamino]quinoline-4-carboxamide
SMILESO=C(N/N=C/c1cc(Cl)cc(Cl)c1)c1cc(C2CC2)nc2ccccc12
InChIInChI=1S/C20H15Cl2N3O/c21-14-7-12(8-15(22)9-14)11-23-25-20(26)17-10-19(13-5-6-13)24-18-4-2-1-3-16(17)18/h1-4,7-11,13H,5-6H2,(H,25,26)/b23-11+
InChIKeyVHGKGRDTRCGVOG-FOKLQQMPSA-N
XLogP5.18
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.27
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 2-cyclopropyl-N-[(E)-(3,5-dichlorophenyl)methylideneamino]quinoline-4-carboxamide?
The IUPAC name of 2-cyclopropyl-N-[(E)-(3,5-dichlorophenyl)methylideneamino]quinoline-4-carboxamide (CID 45108999) is 2-cyclopropyl-N-[(E)-(3,5-dichlorophenyl)methylideneamino]quinoline-4-carboxamide.
What is the SMILES notation for 2-cyclopropyl-N-[(E)-(3,5-dichlorophenyl)methylideneamino]quinoline-4-carboxamide?
The canonical SMILES for 2-cyclopropyl-N-[(E)-(3,5-dichlorophenyl)methylideneamino]quinoline-4-carboxamide is O=C(N/N=C/c1cc(Cl)cc(Cl)c1)c1cc(C2CC2)nc2ccccc12.
What is the InChIKey of 2-cyclopropyl-N-[(E)-(3,5-dichlorophenyl)methylideneamino]quinoline-4-carboxamide?
The InChIKey is VHGKGRDTRCGVOG-FOKLQQMPSA-N. The full InChI is InChI=1S/C20H15Cl2N3O/c21-14-7-12(8-15(22)9-14)11-23-25-20(26)17-10-19(13-5-6-13)24-18-4-2-1-3-16(17)18/h1-4,7-11,13H,5-6H2,(H,25,26)/b23-11+.
What are the key properties of 2-cyclopropyl-N-[(E)-(3,5-dichlorophenyl)methylideneamino]quinoline-4-carboxamide?
2-cyclopropyl-N-[(E)-(3,5-dichlorophenyl)methylideneamino]quinoline-4-carboxamide has a molecular weight of 384.27 g/mol, XLogP of 5.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-N-[(E)-(3,5-dichlorophenyl)methylideneamino]quinoline-4-carboxamide is sourced from PubChem (CID 45108999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).