N-[4-(3-bromoanilino)quinolin-6-yl]-4-(dimethylamino)butanamide

C21H23BrN4O — CID 46197128

IUPACN-[4-(3-bromoanilino)quinolin-6-yl]-4-(dimethylamino)butanamide
SMILESCN(C)CCCC(=O)Nc1ccc2nccc(Nc3cccc(Br)c3)c2c1
InChIInChI=1S/C21H23BrN4O/c1-26(2)12-4-7-21(27)25-17-8-9-19-18(14-17)20(10-11-23-19)24-16-6-3-5-15(22)13-16/h3,5-6,8-11,13-14H,4,7,12H2,1-2H3,(H,23,24)(H,25,27)
InChIKeyPHFAEZLTGYDQNR-UHFFFAOYSA-N
MW427.35 g/mol
LogP5.02
Rot. Bonds7

About N-[4-(3-bromoanilino)quinolin-6-yl]-4-(dimethylamino)butanamide

N-[4-(3-bromoanilino)quinolin-6-yl]-4-(dimethylamino)butanamide (PubChem CID 46197128) has the molecular formula C21H23BrN4O and a molecular weight of 427.35 g/mol. Its IUPAC name is N-[4-(3-bromoanilino)quinolin-6-yl]-4-(dimethylamino)butanamide.

Molecular Properties

Compound NameN-[4-(3-bromoanilino)quinolin-6-yl]-4-(dimethylamino)butanamide
PubChem CID46197128
Molecular FormulaC21H23BrN4O
Molecular Weight427.35 g/mol
Exact Mass426.11
IUPAC NameN-[4-(3-bromoanilino)quinolin-6-yl]-4-(dimethylamino)butanamide
SMILESCN(C)CCCC(=O)Nc1ccc2nccc(Nc3cccc(Br)c3)c2c1
InChIInChI=1S/C21H23BrN4O/c1-26(2)12-4-7-21(27)25-17-8-9-19-18(14-17)20(10-11-23-19)24-16-6-3-5-15(22)13-16/h3,5-6,8-11,13-14H,4,7,12H2,1-2H3,(H,23,24)(H,25,27)
InChIKeyPHFAEZLTGYDQNR-UHFFFAOYSA-N
XLogP5.02
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.35
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-bromoanilino)quinolin-6-yl]-4-(dimethylamino)butanamide?
The IUPAC name of N-[4-(3-bromoanilino)quinolin-6-yl]-4-(dimethylamino)butanamide (CID 46197128) is N-[4-(3-bromoanilino)quinolin-6-yl]-4-(dimethylamino)butanamide.
What is the SMILES notation for N-[4-(3-bromoanilino)quinolin-6-yl]-4-(dimethylamino)butanamide?
The canonical SMILES for N-[4-(3-bromoanilino)quinolin-6-yl]-4-(dimethylamino)butanamide is CN(C)CCCC(=O)Nc1ccc2nccc(Nc3cccc(Br)c3)c2c1.
What is the InChIKey of N-[4-(3-bromoanilino)quinolin-6-yl]-4-(dimethylamino)butanamide?
The InChIKey is PHFAEZLTGYDQNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN4O/c1-26(2)12-4-7-21(27)25-17-8-9-19-18(14-17)20(10-11-23-19)24-16-6-3-5-15(22)13-16/h3,5-6,8-11,13-14H,4,7,12H2,1-2H3,(H,23,24)(H,25,27).
What are the key properties of N-[4-(3-bromoanilino)quinolin-6-yl]-4-(dimethylamino)butanamide?
N-[4-(3-bromoanilino)quinolin-6-yl]-4-(dimethylamino)butanamide has a molecular weight of 427.35 g/mol, XLogP of 5.02, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-bromoanilino)quinolin-6-yl]-4-(dimethylamino)butanamide is sourced from PubChem (CID 46197128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).