2-[(4-bromophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-N-butan-2-ylpropanamide

C24H31BrN2O3 — CID 133226627

IUPAC2-[(4-bromophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-N-butan-2-ylpropanamide
SMILESCCC(C)NC(=O)C(C)N(Cc1ccc(Br)cc1)C(=O)COc1ccc(C)c(C)c1
InChIInChI=1S/C24H31BrN2O3/c1-6-18(4)26-24(29)19(5)27(14-20-8-10-21(25)11-9-20)23(28)15-30-22-12-7-16(2)17(3)13-22/h7-13,18-19H,6,14-15H2,1-5H3,(H,26,29)
InChIKeyGIWKNNPMVXSJPG-UHFFFAOYSA-N
MW475.43 g/mol
LogP4.78
Rot. Bonds9

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

2-[(4-bromophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-N-butan-2-ylpropanamide (PubChem CID 133226627) has the molecular formula C24H31BrN2O3 and a molecular weight of 475.43 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-N-butan-2-ylpropanamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-N-butan-2-ylpropanamide
PubChem CID133226627
Molecular FormulaC24H31BrN2O3
Molecular Weight475.43 g/mol
Exact Mass474.15
IUPAC Name2-[(4-bromophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-N-butan-2-ylpropanamide
SMILESCCC(C)NC(=O)C(C)N(Cc1ccc(Br)cc1)C(=O)COc1ccc(C)c(C)c1
InChIInChI=1S/C24H31BrN2O3/c1-6-18(4)26-24(29)19(5)27(14-20-8-10-21(25)11-9-20)23(28)15-30-22-12-7-16(2)17(3)13-22/h7-13,18-19H,6,14-15H2,1-5H3,(H,26,29)
InChIKeyGIWKNNPMVXSJPG-UHFFFAOYSA-N
XLogP4.78
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.43
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(4-bromophenyl)methyl]amino]-N-butan-2-ylpropanamide
CID 133226645
(2S)-2-[[2-(4-bromophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 100563964
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-[(4-bromophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100734652
2-[(4-bromophenyl)methyl-[2-(3,4-dimethylphenyl)acetyl]amino]-N-butan-2-ylpropanamide
CID 133226449
(2S)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 100564040
(2R)-2-[[2-(4-bromophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 100537861
(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
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 100619503

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-N-butan-2-ylpropanamide?
The IUPAC name of 2-[(4-bromophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-N-butan-2-ylpropanamide (CID 133226627) is 2-[(4-bromophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-N-butan-2-ylpropanamide.
What is the SMILES notation for 2-[(4-bromophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-N-butan-2-ylpropanamide?
The canonical SMILES for 2-[(4-bromophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-N-butan-2-ylpropanamide is CCC(C)NC(=O)C(C)N(Cc1ccc(Br)cc1)C(=O)COc1ccc(C)c(C)c1.
What is the InChIKey of 2-[(4-bromophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-N-butan-2-ylpropanamide?
The InChIKey is GIWKNNPMVXSJPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31BrN2O3/c1-6-18(4)26-24(29)19(5)27(14-20-8-10-21(25)11-9-20)23(28)15-30-22-12-7-16(2)17(3)13-22/h7-13,18-19H,6,14-15H2,1-5H3,(H,26,29).
What are the key properties of 2-[(4-bromophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-N-butan-2-ylpropanamide?
2-[(4-bromophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-N-butan-2-ylpropanamide has a molecular weight of 475.43 g/mol, XLogP of 4.78, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-N-butan-2-ylpropanamide is sourced from PubChem (CID 133226627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).