N-[4-(3-bromoanilino)quinolin-6-yl]prop-2-enamide

C18H14BrN3O — CID 46197015

IUPACN-[4-(3-bromoanilino)quinolin-6-yl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc2nccc(Nc3cccc(Br)c3)c2c1
InChIInChI=1S/C18H14BrN3O/c1-2-18(23)22-14-6-7-16-15(11-14)17(8-9-20-16)21-13-5-3-4-12(19)10-13/h2-11H,1H2,(H,20,21)(H,22,23)
InChIKeyLOJBBIAOHTVLEF-UHFFFAOYSA-N
MW368.23 g/mol
LogP4.87
Rot. Bonds4

About N-[4-(3-bromoanilino)quinolin-6-yl]prop-2-enamide

N-[4-(3-bromoanilino)quinolin-6-yl]prop-2-enamide (PubChem CID 46197015) has the molecular formula C18H14BrN3O and a molecular weight of 368.23 g/mol. Its IUPAC name is N-[4-(3-bromoanilino)quinolin-6-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-(3-bromoanilino)quinolin-6-yl]prop-2-enamide
PubChem CID46197015
Molecular FormulaC18H14BrN3O
Molecular Weight368.23 g/mol
Exact Mass367.03
IUPAC NameN-[4-(3-bromoanilino)quinolin-6-yl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc2nccc(Nc3cccc(Br)c3)c2c1
InChIInChI=1S/C18H14BrN3O/c1-2-18(23)22-14-6-7-16-15(11-14)17(8-9-20-16)21-13-5-3-4-12(19)10-13/h2-11H,1H2,(H,20,21)(H,22,23)
InChIKeyLOJBBIAOHTVLEF-UHFFFAOYSA-N
XLogP4.87
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.23
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-bromoanilino)quinolin-6-yl]prop-2-enamide?
The IUPAC name of N-[4-(3-bromoanilino)quinolin-6-yl]prop-2-enamide (CID 46197015) is N-[4-(3-bromoanilino)quinolin-6-yl]prop-2-enamide.
What is the SMILES notation for N-[4-(3-bromoanilino)quinolin-6-yl]prop-2-enamide?
The canonical SMILES for N-[4-(3-bromoanilino)quinolin-6-yl]prop-2-enamide is C=CC(=O)Nc1ccc2nccc(Nc3cccc(Br)c3)c2c1.
What is the InChIKey of N-[4-(3-bromoanilino)quinolin-6-yl]prop-2-enamide?
The InChIKey is LOJBBIAOHTVLEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrN3O/c1-2-18(23)22-14-6-7-16-15(11-14)17(8-9-20-16)21-13-5-3-4-12(19)10-13/h2-11H,1H2,(H,20,21)(H,22,23).
What are the key properties of N-[4-(3-bromoanilino)quinolin-6-yl]prop-2-enamide?
N-[4-(3-bromoanilino)quinolin-6-yl]prop-2-enamide has a molecular weight of 368.23 g/mol, XLogP of 4.87, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-bromoanilino)quinolin-6-yl]prop-2-enamide is sourced from PubChem (CID 46197015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).