2-(2-bromo-4,5-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(1R)-1-phenylethyl]acetamide

C28H32BrNO5 — CID 101199845

IUPAC2-(2-bromo-4,5-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(1R)-1-phenylethyl]acetamide
SMILESCOc1ccc(CCN(C(=O)Cc2cc(OC)c(OC)cc2Br)[C@H](C)c2ccccc2)cc1OC
InChIInChI=1S/C28H32BrNO5/c1-19(21-9-7-6-8-10-21)30(14-13-20-11-12-24(32-2)25(15-20)33-3)28(31)17-22-16-26(34-4)27(35-5)18-23(22)29/h6-12,15-16,18-19H,13-14,17H2,1-5H3/t19-/m1/s1
InChIKeyIXYORWHWMXWQBY-LJQANCHMSA-N
MW542.47 g/mol
LogP5.86
Rot. Bonds11

About 2-(2-bromo-4,5-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(1R)-1-phenylethyl]acetamide

2-(2-bromo-4,5-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(1R)-1-phenylethyl]acetamide (PubChem CID 101199845) has the molecular formula C28H32BrNO5 and a molecular weight of 542.47 g/mol. Its IUPAC name is 2-(2-bromo-4,5-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(1R)-1-phenylethyl]acetamide.

Molecular Properties

Compound Name2-(2-bromo-4,5-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(1R)-1-phenylethyl]acetamide
PubChem CID101199845
Molecular FormulaC28H32BrNO5
Molecular Weight542.47 g/mol
Exact Mass541.15
IUPAC Name2-(2-bromo-4,5-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(1R)-1-phenylethyl]acetamide
SMILESCOc1ccc(CCN(C(=O)Cc2cc(OC)c(OC)cc2Br)[C@H](C)c2ccccc2)cc1OC
InChIInChI=1S/C28H32BrNO5/c1-19(21-9-7-6-8-10-21)30(14-13-20-11-12-24(32-2)25(15-20)33-3)28(31)17-22-16-26(34-4)27(35-5)18-23(22)29/h6-12,15-16,18-19H,13-14,17H2,1-5H3/t19-/m1/s1
InChIKeyIXYORWHWMXWQBY-LJQANCHMSA-N
XLogP5.86
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.47
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(1R)-1-phenylethyl]-2-(3,4,5-trimethoxyphenyl)acetamide
CID 165389446
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[phenylcarbamoyl(1-phenylethyl)amino]propanamide
CID 42703210
4-chloro-N-[(3,4-dimethoxyphenyl)methyl]-N-(1-phenylethyl)benzamide
CID 42695710
3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-N-(1-phenylethyl)propanamide
CID 5166106
2-(2-bromo-4,5-dimethoxyphenyl)-N-[(2R)-2-phenylpropyl]acetamide
CID 9427335
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenylpropanamide
CID 22026290
4-(3-methoxy-4-phenylmethoxyphenyl)-2-methylbutanamide
CID 68669823
(E)-3-(2-bromophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylprop-2-enamide
CID 9468467
2-[2-[(3,4-dimethoxyphenyl)methyl-[(1S)-1-phenylethyl]amino]-2-oxoethoxy]-4-methoxybenzoic acid
CID 110076984
N-[1-(3-chlorophenyl)ethyl]-2-(3,4-dimethoxyphenyl)-N-methylacetamide
CID 75871905
(1R)-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-phenylethanamine
CID 78950351
2-(3,4-dimethoxyphenyl)-N-[1-(2-methoxyphenyl)ethyl]-N-methylacetamide
CID 75871944

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4,5-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(1R)-1-phenylethyl]acetamide?
The IUPAC name of 2-(2-bromo-4,5-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(1R)-1-phenylethyl]acetamide (CID 101199845) is 2-(2-bromo-4,5-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(1R)-1-phenylethyl]acetamide.
What is the SMILES notation for 2-(2-bromo-4,5-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(1R)-1-phenylethyl]acetamide?
The canonical SMILES for 2-(2-bromo-4,5-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(1R)-1-phenylethyl]acetamide is COc1ccc(CCN(C(=O)Cc2cc(OC)c(OC)cc2Br)[C@H](C)c2ccccc2)cc1OC.
What is the InChIKey of 2-(2-bromo-4,5-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(1R)-1-phenylethyl]acetamide?
The InChIKey is IXYORWHWMXWQBY-LJQANCHMSA-N. The full InChI is InChI=1S/C28H32BrNO5/c1-19(21-9-7-6-8-10-21)30(14-13-20-11-12-24(32-2)25(15-20)33-3)28(31)17-22-16-26(34-4)27(35-5)18-23(22)29/h6-12,15-16,18-19H,13-14,17H2,1-5H3/t19-/m1/s1.
What are the key properties of 2-(2-bromo-4,5-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(1R)-1-phenylethyl]acetamide?
2-(2-bromo-4,5-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(1R)-1-phenylethyl]acetamide has a molecular weight of 542.47 g/mol, XLogP of 5.86, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4,5-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(1R)-1-phenylethyl]acetamide is sourced from PubChem (CID 101199845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).