(2S)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide

C24H31BrN2O4 — CID 100714303

IUPAC(2S)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
SMILESCOc1cccc(CN(C(=O)COc2cc(C)c(Br)c(C)c2)[C@@H](C)C(=O)NC(C)C)c1
InChIInChI=1S/C24H31BrN2O4/c1-15(2)26-24(29)18(5)27(13-19-8-7-9-20(12-19)30-6)22(28)14-31-21-10-16(3)23(25)17(4)11-21/h7-12,15,18H,13-14H2,1-6H3,(H,26,29)/t18-/m0/s1
InChIKeyWCYAZYATWMAPTQ-SFHVURJKSA-N
MW491.43 g/mol
LogP4.40
Rot. Bonds9

About (2S)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide

(2S)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide (PubChem CID 100714303) has the molecular formula C24H31BrN2O4 and a molecular weight of 491.43 g/mol. Its IUPAC name is (2S)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
PubChem CID100714303
Molecular FormulaC24H31BrN2O4
Molecular Weight491.43 g/mol
Exact Mass490.15
IUPAC Name(2S)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
SMILESCOc1cccc(CN(C(=O)COc2cc(C)c(Br)c(C)c2)[C@@H](C)C(=O)NC(C)C)c1
InChIInChI=1S/C24H31BrN2O4/c1-15(2)26-24(29)18(5)27(13-19-8-7-9-20(12-19)30-6)22(28)14-31-21-10-16(3)23(25)17(4)11-21/h7-12,15,18H,13-14H2,1-6H3,(H,26,29)/t18-/m0/s1
InChIKeyWCYAZYATWMAPTQ-SFHVURJKSA-N
XLogP4.40
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.43
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[2-(3,5-dimethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132664110
(2S)-2-[[2-(3,5-dimethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100714038
(2R)-2-[[2-(4-bromophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100714271
2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132684693
2-[[2-(4-tert-butylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132672100
(2R)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-methylpropanamide
CID 100642207
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(3,5-dimethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 100605415
(2S)-2-[benzyl-[2-(4-bromo-3,5-dimethylphenoxy)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 100520783
(2S)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100714343
2-[benzyl-[2-(3,5-dimethoxyphenoxy)acetyl]amino]-N-propan-2-ylpropanamide
CID 132664532
(2R)-2-[[2-(2-fluorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100715577
2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133151122

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide?
The IUPAC name of (2S)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide (CID 100714303) is (2S)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide.
What is the SMILES notation for (2S)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide?
The canonical SMILES for (2S)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide is COc1cccc(CN(C(=O)COc2cc(C)c(Br)c(C)c2)[C@@H](C)C(=O)NC(C)C)c1.
What is the InChIKey of (2S)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide?
The InChIKey is WCYAZYATWMAPTQ-SFHVURJKSA-N. The full InChI is InChI=1S/C24H31BrN2O4/c1-15(2)26-24(29)18(5)27(13-19-8-7-9-20(12-19)30-6)22(28)14-31-21-10-16(3)23(25)17(4)11-21/h7-12,15,18H,13-14H2,1-6H3,(H,26,29)/t18-/m0/s1.
What are the key properties of (2S)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide?
(2S)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide has a molecular weight of 491.43 g/mol, XLogP of 4.40, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 100714303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).