2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(4-bromophenyl)methyl]amino]-N-butan-2-ylpropanamide

C23H28Br2N2O3 — CID 133226645

IUPAC2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(4-bromophenyl)methyl]amino]-N-butan-2-ylpropanamide
SMILESCCC(C)NC(=O)C(C)N(Cc1ccc(Br)cc1)C(=O)COc1ccc(Br)c(C)c1
InChIInChI=1S/C23H28Br2N2O3/c1-5-16(3)26-23(29)17(4)27(13-18-6-8-19(24)9-7-18)22(28)14-30-20-10-11-21(25)15(2)12-20/h6-12,16-17H,5,13-14H2,1-4H3,(H,26,29)
InChIKeyZVYDHMXDCPLZTP-UHFFFAOYSA-N
MW540.30 g/mol
LogP5.23
Rot. Bonds9

About 2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(4-bromophenyl)methyl]amino]-N-butan-2-ylpropanamide

2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(4-bromophenyl)methyl]amino]-N-butan-2-ylpropanamide (PubChem CID 133226645) has the molecular formula C23H28Br2N2O3 and a molecular weight of 540.30 g/mol. Its IUPAC name is 2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(4-bromophenyl)methyl]amino]-N-butan-2-ylpropanamide.

Molecular Properties

Compound Name2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(4-bromophenyl)methyl]amino]-N-butan-2-ylpropanamide
PubChem CID133226645
Molecular FormulaC23H28Br2N2O3
Molecular Weight540.30 g/mol
Exact Mass538.05
IUPAC Name2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(4-bromophenyl)methyl]amino]-N-butan-2-ylpropanamide
SMILESCCC(C)NC(=O)C(C)N(Cc1ccc(Br)cc1)C(=O)COc1ccc(Br)c(C)c1
InChIInChI=1S/C23H28Br2N2O3/c1-5-16(3)26-23(29)17(4)27(13-18-6-8-19(24)9-7-18)22(28)14-30-20-10-11-21(25)15(2)12-20/h6-12,16-17H,5,13-14H2,1-4H3,(H,26,29)
InChIKeyZVYDHMXDCPLZTP-UHFFFAOYSA-N
XLogP5.23
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.30
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-bromophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-N-butan-2-ylpropanamide
CID 133226627
(2S)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100684019
(2S)-2-[[2-(4-bromophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 100563964
2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132944250
2-[(4-bromophenyl)methyl-[2-(4-chlorophenoxy)acetyl]amino]-N-butan-2-ylpropanamide
CID 133174517
2-[(4-bromophenyl)methyl-(2-phenoxyacetyl)amino]-N-butan-2-ylpropanamide
CID 133258461
(2R)-2-[[2-(4-bromophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 100537861
(2S)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 100564040
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(4-methylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 100549077
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-methylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 100549094
(2S)-2-[benzyl-[2-(4-bromo-3,5-dimethylphenoxy)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 100520783
2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(4-bromophenyl)methyl]amino]-N-butan-2-ylpropanamide
CID 133226649

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(4-bromophenyl)methyl]amino]-N-butan-2-ylpropanamide?
The IUPAC name of 2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(4-bromophenyl)methyl]amino]-N-butan-2-ylpropanamide (CID 133226645) is 2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(4-bromophenyl)methyl]amino]-N-butan-2-ylpropanamide.
What is the SMILES notation for 2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(4-bromophenyl)methyl]amino]-N-butan-2-ylpropanamide?
The canonical SMILES for 2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(4-bromophenyl)methyl]amino]-N-butan-2-ylpropanamide is CCC(C)NC(=O)C(C)N(Cc1ccc(Br)cc1)C(=O)COc1ccc(Br)c(C)c1.
What is the InChIKey of 2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(4-bromophenyl)methyl]amino]-N-butan-2-ylpropanamide?
The InChIKey is ZVYDHMXDCPLZTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28Br2N2O3/c1-5-16(3)26-23(29)17(4)27(13-18-6-8-19(24)9-7-18)22(28)14-30-20-10-11-21(25)15(2)12-20/h6-12,16-17H,5,13-14H2,1-4H3,(H,26,29).
What are the key properties of 2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(4-bromophenyl)methyl]amino]-N-butan-2-ylpropanamide?
2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(4-bromophenyl)methyl]amino]-N-butan-2-ylpropanamide has a molecular weight of 540.30 g/mol, XLogP of 5.23, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(4-bromophenyl)methyl]amino]-N-butan-2-ylpropanamide is sourced from PubChem (CID 133226645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).