(2R)-2-[(4-bromophenyl)methyl-[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]-N-methylpropanamide

C22H26Br2N2O3 — CID 100652558

IUPAC(2R)-2-[(4-bromophenyl)methyl-[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]-N-methylpropanamide
SMILESCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1ccc(C(C)C)cc1Br
InChIInChI=1S/C22H26Br2N2O3/c1-14(2)17-7-10-20(19(24)11-17)29-13-21(27)26(15(3)22(28)25-4)12-16-5-8-18(23)9-6-16/h5-11,14-15H,12-13H2,1-4H3,(H,25,28)/t15-/m1/s1
InChIKeyVBJXSHANFWHCQO-OAHLLOKOSA-N
MW526.27 g/mol
LogP4.88
Rot. Bonds8

About (2R)-2-[(4-bromophenyl)methyl-[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]-N-methylpropanamide

(2R)-2-[(4-bromophenyl)methyl-[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]-N-methylpropanamide (PubChem CID 100652558) has the molecular formula C22H26Br2N2O3 and a molecular weight of 526.27 g/mol. Its IUPAC name is (2R)-2-[(4-bromophenyl)methyl-[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]-N-methylpropanamide.

Molecular Properties

Compound Name(2R)-2-[(4-bromophenyl)methyl-[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]-N-methylpropanamide
PubChem CID100652558
Molecular FormulaC22H26Br2N2O3
Molecular Weight526.27 g/mol
Exact Mass524.03
IUPAC Name(2R)-2-[(4-bromophenyl)methyl-[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]-N-methylpropanamide
SMILESCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1ccc(C(C)C)cc1Br
InChIInChI=1S/C22H26Br2N2O3/c1-14(2)17-7-10-20(19(24)11-17)29-13-21(27)26(15(3)22(28)25-4)12-16-5-8-18(23)9-6-16/h5-11,14-15H,12-13H2,1-4H3,(H,25,28)/t15-/m1/s1
InChIKeyVBJXSHANFWHCQO-OAHLLOKOSA-N
XLogP4.88
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.27
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-bromophenyl)methyl-[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]-N-propan-2-ylpropanamide
CID 133195022
(2S)-2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100719323
2-[(4-bromophenyl)methyl-[2-(2,4-dimethylphenoxy)acetyl]amino]-N-methylpropanamide
CID 132610978
2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethylpropanamide
CID 132944512
2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-butan-2-ylpropanamide
CID 132726304
2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-ethylpropanamide
CID 132678566
2-[(4-bromophenyl)methyl-[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133257851
(2R)-2-[(4-bromophenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-N-methylpropanamide
CID 100654834
(2S)-2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 100619128
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylpropanamide
CID 132675652
2-[(3-bromophenyl)methyl-[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]-N-ethylpropanamide
CID 132625209
(2R)-2-[benzyl-[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-N-methylpropanamide
CID 100566219

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-bromophenyl)methyl-[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]-N-methylpropanamide?
The IUPAC name of (2R)-2-[(4-bromophenyl)methyl-[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]-N-methylpropanamide (CID 100652558) is (2R)-2-[(4-bromophenyl)methyl-[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]-N-methylpropanamide.
What is the SMILES notation for (2R)-2-[(4-bromophenyl)methyl-[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]-N-methylpropanamide?
The canonical SMILES for (2R)-2-[(4-bromophenyl)methyl-[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]-N-methylpropanamide is CNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1ccc(C(C)C)cc1Br.
What is the InChIKey of (2R)-2-[(4-bromophenyl)methyl-[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]-N-methylpropanamide?
The InChIKey is VBJXSHANFWHCQO-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H26Br2N2O3/c1-14(2)17-7-10-20(19(24)11-17)29-13-21(27)26(15(3)22(28)25-4)12-16-5-8-18(23)9-6-16/h5-11,14-15H,12-13H2,1-4H3,(H,25,28)/t15-/m1/s1.
What are the key properties of (2R)-2-[(4-bromophenyl)methyl-[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]-N-methylpropanamide?
(2R)-2-[(4-bromophenyl)methyl-[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]-N-methylpropanamide has a molecular weight of 526.27 g/mol, XLogP of 4.88, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-bromophenyl)methyl-[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]-N-methylpropanamide is sourced from PubChem (CID 100652558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).