N-(4-acetylphenyl)-N-[(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-2-methyl-2-(methylamino)butanamide

C31H32BrN3O3 — CID 141408684

IUPACN-(4-acetylphenyl)-N-[(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-2-methyl-2-(methylamino)butanamide
SMILESCCC(C)(NC)C(=O)N(c1ccc(C(C)=O)cc1)C(c1ccccc1)c1cc2cc(Br)ccc2nc1OC
InChIInChI=1S/C31H32BrN3O3/c1-6-31(3,33-4)30(37)35(25-15-12-21(13-16-25)20(2)36)28(22-10-8-7-9-11-22)26-19-23-18-24(32)14-17-27(23)34-29(26)38-5/h7-19,28,33H,6H2,1-5H3
InChIKeyXXNRBBIECPNPLA-UHFFFAOYSA-N
MW574.52 g/mol
LogP6.72
Rot. Bonds9

About N-(4-acetylphenyl)-N-[(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-2-methyl-2-(methylamino)butanamide

N-(4-acetylphenyl)-N-[(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-2-methyl-2-(methylamino)butanamide (PubChem CID 141408684) has the molecular formula C31H32BrN3O3 and a molecular weight of 574.52 g/mol. Its IUPAC name is N-(4-acetylphenyl)-N-[(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-2-methyl-2-(methylamino)butanamide.

Molecular Properties

Compound NameN-(4-acetylphenyl)-N-[(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-2-methyl-2-(methylamino)butanamide
PubChem CID141408684
Molecular FormulaC31H32BrN3O3
Molecular Weight574.52 g/mol
Exact Mass573.16
IUPAC NameN-(4-acetylphenyl)-N-[(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-2-methyl-2-(methylamino)butanamide
SMILESCCC(C)(NC)C(=O)N(c1ccc(C(C)=O)cc1)C(c1ccccc1)c1cc2cc(Br)ccc2nc1OC
InChIInChI=1S/C31H32BrN3O3/c1-6-31(3,33-4)30(37)35(25-15-12-21(13-16-25)20(2)36)28(22-10-8-7-9-11-22)26-19-23-18-24(32)14-17-27(23)34-29(26)38-5/h7-19,28,33H,6H2,1-5H3
InChIKeyXXNRBBIECPNPLA-UHFFFAOYSA-N
XLogP6.72
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.52
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-acetylphenyl)-N-[(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-2-(diethylamino)propanamide
CID 72548025
N-(4-acetylphenyl)-N-[(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-2-(2-phenylethylamino)acetamide
CID 141332675
1-(6-bromo-2-methoxyquinolin-3-yl)-6-chloro-1-phenylhexan-2-one
CID 59239951
(1S)-N-[(S)-(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-1-naphthalen-1-ylethanamine
CID 139236694
N'-[(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-N'-[(3-methoxyphenyl)methyl]-N,N-dimethylethane-1,2-diamine
CID 59766838
1-(6-bromo-2-methoxyquinolin-3-yl)-3-methylsulfanyl-1,2-diphenylpropan-2-ol
CID 143687575
N-(1-adamantyl)-N-[(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-2-(4-methylpiperazin-1-yl)acetamide
CID 141302852
(3-bromophenyl)-[3-[4-(dimethylamino)-2-hydroxy-2-naphthalen-1-yl-1-phenylbutyl]-2-methoxyquinolin-6-yl]methanone
CID 59199486
N-(1-adamantyl)-N-[(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-2-piperidin-2-ylacetamide
CID 141302849
(3S,4R)-4-(6-bromo-2-methoxyquinolin-3-yl)-3-hydroxy-3-naphthalen-1-yl-4-phenylbutanal
CID 176915260
(1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-(4-iodophenyl)-1-phenylbutan-2-ol
CID 151186743
(2R)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol
CID 138110294

Frequently Asked Questions

What is the IUPAC name of N-(4-acetylphenyl)-N-[(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-2-methyl-2-(methylamino)butanamide?
The IUPAC name of N-(4-acetylphenyl)-N-[(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-2-methyl-2-(methylamino)butanamide (CID 141408684) is N-(4-acetylphenyl)-N-[(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-2-methyl-2-(methylamino)butanamide.
What is the SMILES notation for N-(4-acetylphenyl)-N-[(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-2-methyl-2-(methylamino)butanamide?
The canonical SMILES for N-(4-acetylphenyl)-N-[(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-2-methyl-2-(methylamino)butanamide is CCC(C)(NC)C(=O)N(c1ccc(C(C)=O)cc1)C(c1ccccc1)c1cc2cc(Br)ccc2nc1OC.
What is the InChIKey of N-(4-acetylphenyl)-N-[(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-2-methyl-2-(methylamino)butanamide?
The InChIKey is XXNRBBIECPNPLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32BrN3O3/c1-6-31(3,33-4)30(37)35(25-15-12-21(13-16-25)20(2)36)28(22-10-8-7-9-11-22)26-19-23-18-24(32)14-17-27(23)34-29(26)38-5/h7-19,28,33H,6H2,1-5H3.
What are the key properties of N-(4-acetylphenyl)-N-[(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-2-methyl-2-(methylamino)butanamide?
N-(4-acetylphenyl)-N-[(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-2-methyl-2-(methylamino)butanamide has a molecular weight of 574.52 g/mol, XLogP of 6.72, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetylphenyl)-N-[(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-2-methyl-2-(methylamino)butanamide is sourced from PubChem (CID 141408684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).