N-[(2S,4R)-1-[2-(4-bromophenoxy)acetyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide

C26H25BrN2O3 — CID 92957449

IUPACN-[(2S,4R)-1-[2-(4-bromophenoxy)acetyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide
SMILESCC(=O)N(c1ccccc1)[C@@H]1C[C@H](C)N(C(=O)COc2ccc(Br)cc2)c2ccccc21
InChIInChI=1S/C26H25BrN2O3/c1-18-16-25(29(19(2)30)21-8-4-3-5-9-21)23-10-6-7-11-24(23)28(18)26(31)17-32-22-14-12-20(27)13-15-22/h3-15,18,25H,16-17H2,1-2H3/t18-,25+/m0/s1
InChIKeyXUWYQNFEYLXPEG-AVRWGWEMSA-N
MW493.40 g/mol
LogP5.75
Rot. Bonds5

About N-[(2S,4R)-1-[2-(4-bromophenoxy)acetyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide

N-[(2S,4R)-1-[2-(4-bromophenoxy)acetyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide (PubChem CID 92957449) has the molecular formula C26H25BrN2O3 and a molecular weight of 493.40 g/mol. Its IUPAC name is N-[(2S,4R)-1-[2-(4-bromophenoxy)acetyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide.

Molecular Properties

Compound NameN-[(2S,4R)-1-[2-(4-bromophenoxy)acetyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide
PubChem CID92957449
Molecular FormulaC26H25BrN2O3
Molecular Weight493.40 g/mol
Exact Mass492.10
IUPAC NameN-[(2S,4R)-1-[2-(4-bromophenoxy)acetyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide
SMILESCC(=O)N(c1ccccc1)[C@@H]1C[C@H](C)N(C(=O)COc2ccc(Br)cc2)c2ccccc21
InChIInChI=1S/C26H25BrN2O3/c1-18-16-25(29(19(2)30)21-8-4-3-5-9-21)23-10-6-7-11-24(23)28(18)26(31)17-32-22-14-12-20(27)13-15-22/h3-15,18,25H,16-17H2,1-2H3/t18-,25+/m0/s1
InChIKeyXUWYQNFEYLXPEG-AVRWGWEMSA-N
XLogP5.75
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.40
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-methoxyphenoxy)-N-[(2S,4R)-1-[2-(4-methoxyphenoxy)acetyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide
CID 1212270
2-(4-methoxyphenoxy)-N-[1-[2-(4-methoxyphenoxy)acetyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide
CID 3313798
2-(4-methoxyphenoxy)-N-[(2R,4S)-1-[2-(4-methoxyphenoxy)acetyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide
CID 1212272
N-(2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl)-2-phenoxy-N-phenylacetamide
CID 17354822
N-[(2S,4S)-2-methyl-1-pentanoyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide
CID 7315666
N-[(2R,4R)-2-methyl-1-octanoyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide
CID 9499477
methyl 2-[4-[acetyl-[1-(4-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenoxy]acetate
CID 68921236
N-[(2R,4R)-2-methyl-1-[(E)-3-phenylprop-2-enoyl]-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide
CID 5497812
N-[2-methyl-1-[(E)-3-phenylprop-2-enoyl]-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide
CID 5290618
N-[(2R,4S)-1-(4-bromobenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylpropanamide
CID 21093039
N-[(2S,4R)-2-methyl-1-(pyridine-2-carbonyl)-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide
CID 69430847
N-[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylpropanamide
CID 1100225

Frequently Asked Questions

What is the IUPAC name of N-[(2S,4R)-1-[2-(4-bromophenoxy)acetyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide?
The IUPAC name of N-[(2S,4R)-1-[2-(4-bromophenoxy)acetyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide (CID 92957449) is N-[(2S,4R)-1-[2-(4-bromophenoxy)acetyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide.
What is the SMILES notation for N-[(2S,4R)-1-[2-(4-bromophenoxy)acetyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide?
The canonical SMILES for N-[(2S,4R)-1-[2-(4-bromophenoxy)acetyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide is CC(=O)N(c1ccccc1)[C@@H]1C[C@H](C)N(C(=O)COc2ccc(Br)cc2)c2ccccc21.
What is the InChIKey of N-[(2S,4R)-1-[2-(4-bromophenoxy)acetyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide?
The InChIKey is XUWYQNFEYLXPEG-AVRWGWEMSA-N. The full InChI is InChI=1S/C26H25BrN2O3/c1-18-16-25(29(19(2)30)21-8-4-3-5-9-21)23-10-6-7-11-24(23)28(18)26(31)17-32-22-14-12-20(27)13-15-22/h3-15,18,25H,16-17H2,1-2H3/t18-,25+/m0/s1.
What are the key properties of N-[(2S,4R)-1-[2-(4-bromophenoxy)acetyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide?
N-[(2S,4R)-1-[2-(4-bromophenoxy)acetyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide has a molecular weight of 493.40 g/mol, XLogP of 5.75, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,4R)-1-[2-(4-bromophenoxy)acetyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide is sourced from PubChem (CID 92957449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).