N-[2-(3,5-dibromophenyl)-2-[3-[(4-oxo-1H-quinolin-2-yl)amino]propylamino]ethyl]hexanamide

C26H32Br2N4O2 — CID 44534542

IUPACN-[2-(3,5-dibromophenyl)-2-[3-[(4-oxo-1H-quinolin-2-yl)amino]propylamino]ethyl]hexanamide
SMILESCCCCCC(=O)NCC(NCCCNc1cc(=O)c2ccccc2[nH]1)c1cc(Br)cc(Br)c1
InChIInChI=1S/C26H32Br2N4O2/c1-2-3-4-10-26(34)31-17-23(18-13-19(27)15-20(28)14-18)29-11-7-12-30-25-16-24(33)21-8-5-6-9-22(21)32-25/h5-6,8-9,13-16,23,29H,2-4,7,10-12,17H2,1H3,(H,31,34)(H2,30,32,33)
InChIKeyWJKJBIOASCRBMR-UHFFFAOYSA-N
MW592.38 g/mol
LogP5.88
Rot. Bonds13

About N-[2-(3,5-dibromophenyl)-2-[3-[(4-oxo-1H-quinolin-2-yl)amino]propylamino]ethyl]hexanamide

N-[2-(3,5-dibromophenyl)-2-[3-[(4-oxo-1H-quinolin-2-yl)amino]propylamino]ethyl]hexanamide (PubChem CID 44534542) has the molecular formula C26H32Br2N4O2 and a molecular weight of 592.38 g/mol. Its IUPAC name is N-[2-(3,5-dibromophenyl)-2-[3-[(4-oxo-1H-quinolin-2-yl)amino]propylamino]ethyl]hexanamide.

Molecular Properties

Compound NameN-[2-(3,5-dibromophenyl)-2-[3-[(4-oxo-1H-quinolin-2-yl)amino]propylamino]ethyl]hexanamide
PubChem CID44534542
Molecular FormulaC26H32Br2N4O2
Molecular Weight592.38 g/mol
Exact Mass590.09
IUPAC NameN-[2-(3,5-dibromophenyl)-2-[3-[(4-oxo-1H-quinolin-2-yl)amino]propylamino]ethyl]hexanamide
SMILESCCCCCC(=O)NCC(NCCCNc1cc(=O)c2ccccc2[nH]1)c1cc(Br)cc(Br)c1
InChIInChI=1S/C26H32Br2N4O2/c1-2-3-4-10-26(34)31-17-23(18-13-19(27)15-20(28)14-18)29-11-7-12-30-25-16-24(33)21-8-5-6-9-22(21)32-25/h5-6,8-9,13-16,23,29H,2-4,7,10-12,17H2,1H3,(H,31,34)(H2,30,32,33)
InChIKeyWJKJBIOASCRBMR-UHFFFAOYSA-N
XLogP5.88
TPSA86.02 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.38
LogP ≤ 55.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-dibromophenyl)-2-[3-[(4-oxo-1H-quinolin-2-yl)amino]propylamino]ethyl]hexanamide?
The IUPAC name of N-[2-(3,5-dibromophenyl)-2-[3-[(4-oxo-1H-quinolin-2-yl)amino]propylamino]ethyl]hexanamide (CID 44534542) is N-[2-(3,5-dibromophenyl)-2-[3-[(4-oxo-1H-quinolin-2-yl)amino]propylamino]ethyl]hexanamide.
What is the SMILES notation for N-[2-(3,5-dibromophenyl)-2-[3-[(4-oxo-1H-quinolin-2-yl)amino]propylamino]ethyl]hexanamide?
The canonical SMILES for N-[2-(3,5-dibromophenyl)-2-[3-[(4-oxo-1H-quinolin-2-yl)amino]propylamino]ethyl]hexanamide is CCCCCC(=O)NCC(NCCCNc1cc(=O)c2ccccc2[nH]1)c1cc(Br)cc(Br)c1.
What is the InChIKey of N-[2-(3,5-dibromophenyl)-2-[3-[(4-oxo-1H-quinolin-2-yl)amino]propylamino]ethyl]hexanamide?
The InChIKey is WJKJBIOASCRBMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32Br2N4O2/c1-2-3-4-10-26(34)31-17-23(18-13-19(27)15-20(28)14-18)29-11-7-12-30-25-16-24(33)21-8-5-6-9-22(21)32-25/h5-6,8-9,13-16,23,29H,2-4,7,10-12,17H2,1H3,(H,31,34)(H2,30,32,33).
What are the key properties of N-[2-(3,5-dibromophenyl)-2-[3-[(4-oxo-1H-quinolin-2-yl)amino]propylamino]ethyl]hexanamide?
N-[2-(3,5-dibromophenyl)-2-[3-[(4-oxo-1H-quinolin-2-yl)amino]propylamino]ethyl]hexanamide has a molecular weight of 592.38 g/mol, XLogP of 5.88, 13 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-dibromophenyl)-2-[3-[(4-oxo-1H-quinolin-2-yl)amino]propylamino]ethyl]hexanamide is sourced from PubChem (CID 44534542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).