(2R)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide

C25H33BrN2O3 — CID 100548047

IUPAC(2R)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)COc1cc(C)c(Br)c(C)c1
InChIInChI=1S/C25H33BrN2O3/c1-6-12-27-25(30)22(7-2)28(15-20-11-9-8-10-17(20)3)23(29)16-31-21-13-18(4)24(26)19(5)14-21/h8-11,13-14,22H,6-7,12,15-16H2,1-5H3,(H,27,30)/t22-/m1/s1
InChIKeyFWRNIRCYSDKJAN-JOCHJYFZSA-N
MW489.45 g/mol
LogP5.09
Rot. Bonds10

About (2R)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide

(2R)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide (PubChem CID 100548047) has the molecular formula C25H33BrN2O3 and a molecular weight of 489.45 g/mol. Its IUPAC name is (2R)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide.

Molecular Properties

Compound Name(2R)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
PubChem CID100548047
Molecular FormulaC25H33BrN2O3
Molecular Weight489.45 g/mol
Exact Mass488.17
IUPAC Name(2R)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)COc1cc(C)c(Br)c(C)c1
InChIInChI=1S/C25H33BrN2O3/c1-6-12-27-25(30)22(7-2)28(15-20-11-9-8-10-17(20)3)23(29)16-31-21-13-18(4)24(26)19(5)14-21/h8-11,13-14,22H,6-7,12,15-16H2,1-5H3,(H,27,30)/t22-/m1/s1
InChIKeyFWRNIRCYSDKJAN-JOCHJYFZSA-N
XLogP5.09
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.45
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2R)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide with MolForge

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Related Compounds

(2S)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100548036
2-[(2-methylphenyl)methyl-(2-phenoxyacetyl)amino]-N-propylbutanamide
CID 132657546
(2R)-2-[[2-(4-methylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100549597
(2S)-2-[[2-(4-methylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100549604
(2S)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 100588010
2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-butylpropanamide
CID 132986781
(2R)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 100621998
(2R)-2-[[2-(2-methylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100543275
N-butyl-2-[[2-(3,5-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 132709977
N-butyl-2-[[2-(3,4-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 132709971
(2R)-2-[[2-(2,4-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100549736
(2S)-2-[[2-(2,3-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100549725

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide?
The IUPAC name of (2R)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide (CID 100548047) is (2R)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide.
What is the SMILES notation for (2R)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide?
The canonical SMILES for (2R)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide is CCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)COc1cc(C)c(Br)c(C)c1.
What is the InChIKey of (2R)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide?
The InChIKey is FWRNIRCYSDKJAN-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H33BrN2O3/c1-6-12-27-25(30)22(7-2)28(15-20-11-9-8-10-17(20)3)23(29)16-31-21-13-18(4)24(26)19(5)14-21/h8-11,13-14,22H,6-7,12,15-16H2,1-5H3,(H,27,30)/t22-/m1/s1.
What are the key properties of (2R)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide?
(2R)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide has a molecular weight of 489.45 g/mol, XLogP of 5.09, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide is sourced from PubChem (CID 100548047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).