N-(4-acetylphenyl)-N-[(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-2-(2-phenylethylamino)acetamide

C35H32BrN3O3 — CID 141332675

IUPACN-(4-acetylphenyl)-N-[(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-2-(2-phenylethylamino)acetamide
SMILESCOc1nc2ccc(Br)cc2cc1C(c1ccccc1)N(C(=O)CNCCc1ccccc1)c1ccc(C(C)=O)cc1
InChIInChI=1S/C35H32BrN3O3/c1-24(40)26-13-16-30(17-14-26)39(33(41)23-37-20-19-25-9-5-3-6-10-25)34(27-11-7-4-8-12-27)31-22-28-21-29(36)15-18-32(28)38-35(31)42-2/h3-18,21-22,34,37H,19-20,23H2,1-2H3
InChIKeyXRQRNGMYTIAUOS-UHFFFAOYSA-N
MW622.56 g/mol
LogP7.16
Rot. Bonds11

About N-(4-acetylphenyl)-N-[(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-2-(2-phenylethylamino)acetamide

N-(4-acetylphenyl)-N-[(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-2-(2-phenylethylamino)acetamide (PubChem CID 141332675) has the molecular formula C35H32BrN3O3 and a molecular weight of 622.56 g/mol. Its IUPAC name is N-(4-acetylphenyl)-N-[(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-2-(2-phenylethylamino)acetamide.

Molecular Properties

Compound NameN-(4-acetylphenyl)-N-[(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-2-(2-phenylethylamino)acetamide
PubChem CID141332675
Molecular FormulaC35H32BrN3O3
Molecular Weight622.56 g/mol
Exact Mass621.16
IUPAC NameN-(4-acetylphenyl)-N-[(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-2-(2-phenylethylamino)acetamide
SMILESCOc1nc2ccc(Br)cc2cc1C(c1ccccc1)N(C(=O)CNCCc1ccccc1)c1ccc(C(C)=O)cc1
InChIInChI=1S/C35H32BrN3O3/c1-24(40)26-13-16-30(17-14-26)39(33(41)23-37-20-19-25-9-5-3-6-10-25)34(27-11-7-4-8-12-27)31-22-28-21-29(36)15-18-32(28)38-35(31)42-2/h3-18,21-22,34,37H,19-20,23H2,1-2H3
InChIKeyXRQRNGMYTIAUOS-UHFFFAOYSA-N
XLogP7.16
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.56
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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-methyl-2-(methylamino)butanamide
CID 141408684
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)-6-chloro-1-phenylhexan-2-one
CID 59239951
N-(1-adamantyl)-N-[(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-2-piperidin-2-ylacetamide
CID 141302849
7-[benzyl(methyl)amino]-3-[(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-1-phenylheptan-3-ol
CID 59200518
3-[(R)-(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-7-(4-methylpiperazin-1-yl)-1-phenylheptan-3-ol
CID 118195579
(3S,4R)-4-(6-bromo-2-methoxyquinolin-3-yl)-3-hydroxy-3-naphthalen-1-yl-4-phenylbutanal
CID 176915260
(1S,2R)-7-bromo-1-[(R)-(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-2-[(dimethylamino)methyl]-3,4-dihydro-2H-naphthalen-1-ol
CID 127026044
(2R)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol
CID 138110294
(1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-(4-iodophenyl)-1-phenylbutan-2-ol
CID 151186743
ethyl 2-[[(6-bromo-4-chloro-2-methoxyquinolin-3-yl)-phenylmethyl]-methylamino]acetate
CID 59766858

Frequently Asked Questions

What is the IUPAC name of N-(4-acetylphenyl)-N-[(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-2-(2-phenylethylamino)acetamide?
The IUPAC name of N-(4-acetylphenyl)-N-[(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-2-(2-phenylethylamino)acetamide (CID 141332675) is N-(4-acetylphenyl)-N-[(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-2-(2-phenylethylamino)acetamide.
What is the SMILES notation for N-(4-acetylphenyl)-N-[(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-2-(2-phenylethylamino)acetamide?
The canonical SMILES for N-(4-acetylphenyl)-N-[(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-2-(2-phenylethylamino)acetamide is COc1nc2ccc(Br)cc2cc1C(c1ccccc1)N(C(=O)CNCCc1ccccc1)c1ccc(C(C)=O)cc1.
What is the InChIKey of N-(4-acetylphenyl)-N-[(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-2-(2-phenylethylamino)acetamide?
The InChIKey is XRQRNGMYTIAUOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32BrN3O3/c1-24(40)26-13-16-30(17-14-26)39(33(41)23-37-20-19-25-9-5-3-6-10-25)34(27-11-7-4-8-12-27)31-22-28-21-29(36)15-18-32(28)38-35(31)42-2/h3-18,21-22,34,37H,19-20,23H2,1-2H3.
What are the key properties of N-(4-acetylphenyl)-N-[(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-2-(2-phenylethylamino)acetamide?
N-(4-acetylphenyl)-N-[(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-2-(2-phenylethylamino)acetamide has a molecular weight of 622.56 g/mol, XLogP of 7.16, 11 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-(2-phenylethylamino)acetamide is sourced from PubChem (CID 141332675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).