(2R)-2-[(3-bromophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-N-butylpropanamide

C24H31BrN2O3 — CID 100569971

IUPAC(2R)-2-[(3-bromophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-N-butylpropanamide
SMILESCCCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)COc1cc(C)cc(C)c1
InChIInChI=1S/C24H31BrN2O3/c1-5-6-10-26-24(29)19(4)27(15-20-8-7-9-21(25)14-20)23(28)16-30-22-12-17(2)11-18(3)13-22/h7-9,11-14,19H,5-6,10,15-16H2,1-4H3,(H,26,29)/t19-/m1/s1
InChIKeyAXLJARKQMVCRCD-LJQANCHMSA-N
MW475.43 g/mol
LogP4.78
Rot. Bonds10

About (2R)-2-[(3-bromophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-N-butylpropanamide

(2R)-2-[(3-bromophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-N-butylpropanamide (PubChem CID 100569971) has the molecular formula C24H31BrN2O3 and a molecular weight of 475.43 g/mol. Its IUPAC name is (2R)-2-[(3-bromophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-N-butylpropanamide.

Molecular Properties

Compound Name(2R)-2-[(3-bromophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-N-butylpropanamide
PubChem CID100569971
Molecular FormulaC24H31BrN2O3
Molecular Weight475.43 g/mol
Exact Mass474.15
IUPAC Name(2R)-2-[(3-bromophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-N-butylpropanamide
SMILESCCCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)COc1cc(C)cc(C)c1
InChIInChI=1S/C24H31BrN2O3/c1-5-6-10-26-24(29)19(4)27(15-20-8-7-9-21(25)14-20)23(28)16-30-22-12-17(2)11-18(3)13-22/h7-9,11-14,19H,5-6,10,15-16H2,1-4H3,(H,26,29)/t19-/m1/s1
InChIKeyAXLJARKQMVCRCD-LJQANCHMSA-N
XLogP4.78
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-butyl-2-[[2-(3,5-dimethylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 132707100
(2R)-2-[(3-bromophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]-N-butylpropanamide
CID 100565293
2-[(3-bromophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-butylpropanamide
CID 133152029
2-[(3-bromophenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-N-butylpropanamide
CID 133151995
2-[(3-bromophenyl)methyl-[2-(3-chlorophenoxy)acetyl]amino]-N-butylpropanamide
CID 133151712
2-[[2-(4-bromophenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-propylpropanamide
CID 132620937
2-[(3-bromophenyl)methyl-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-N-ethylpropanamide
CID 132616983
N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]propanamide
CID 132721155
2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 133211483
N-butyl-2-[[2-(3,5-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 133151676
(2R)-N-butyl-2-[[2-(3,5-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 100562688
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-butylpropanamide
CID 133151981

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-bromophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-N-butylpropanamide?
The IUPAC name of (2R)-2-[(3-bromophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-N-butylpropanamide (CID 100569971) is (2R)-2-[(3-bromophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-N-butylpropanamide.
What is the SMILES notation for (2R)-2-[(3-bromophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-N-butylpropanamide?
The canonical SMILES for (2R)-2-[(3-bromophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-N-butylpropanamide is CCCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)COc1cc(C)cc(C)c1.
What is the InChIKey of (2R)-2-[(3-bromophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-N-butylpropanamide?
The InChIKey is AXLJARKQMVCRCD-LJQANCHMSA-N. The full InChI is InChI=1S/C24H31BrN2O3/c1-5-6-10-26-24(29)19(4)27(15-20-8-7-9-21(25)14-20)23(28)16-30-22-12-17(2)11-18(3)13-22/h7-9,11-14,19H,5-6,10,15-16H2,1-4H3,(H,26,29)/t19-/m1/s1.
What are the key properties of (2R)-2-[(3-bromophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-N-butylpropanamide?
(2R)-2-[(3-bromophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-N-butylpropanamide has a molecular weight of 475.43 g/mol, XLogP of 4.78, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3-bromophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-N-butylpropanamide is sourced from PubChem (CID 100569971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).