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

C25H33BrN2O4 — CID 100621998

IUPAC(2R)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)COc1cc(C)c(Br)c(C)c1
InChIInChI=1S/C25H33BrN2O4/c1-6-12-27-25(30)22(7-2)28(15-19-8-10-20(31-5)11-9-19)23(29)16-32-21-13-17(3)24(26)18(4)14-21/h8-11,13-14,22H,6-7,12,15-16H2,1-5H3,(H,27,30)/t22-/m1/s1
InChIKeyWSBDQRFXDGOFEN-JOCHJYFZSA-N
MW505.45 g/mol
LogP4.79
Rot. Bonds11

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

(2R)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide (PubChem CID 100621998) has the molecular formula C25H33BrN2O4 and a molecular weight of 505.45 g/mol. Its IUPAC name is (2R)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide.

Molecular Properties

Compound Name(2R)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide
PubChem CID100621998
Molecular FormulaC25H33BrN2O4
Molecular Weight505.45 g/mol
Exact Mass504.16
IUPAC Name(2R)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)COc1cc(C)c(Br)c(C)c1
InChIInChI=1S/C25H33BrN2O4/c1-6-12-27-25(30)22(7-2)28(15-19-8-10-20(31-5)11-9-19)23(29)16-32-21-13-17(3)24(26)18(4)14-21/h8-11,13-14,22H,6-7,12,15-16H2,1-5H3,(H,27,30)/t22-/m1/s1
InChIKeyWSBDQRFXDGOFEN-JOCHJYFZSA-N
XLogP4.79
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.45
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

(2S)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 100621977
(2R)-2-[[2-(4-bromophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 100621920
(2S)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 100622513
2-[[2-(4-methoxyphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 132664124
2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-ethylbutanamide
CID 132943926
(2R)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100548047
(2R)-2-[(4-methoxyphenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]-N-propylbutanamide
CID 100625087
(2S)-2-[[2-(4-chlorophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 100612422
2-[benzyl-[2-(4-methoxyphenoxy)acetyl]amino]-N-propylbutanamide
CID 132660834
(2S)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100561949
2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 132679397
(2S)-2-[benzyl-[2-(4-bromo-3-methylphenoxy)acetyl]amino]-N-propylbutanamide
CID 100541240

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide?
The IUPAC name of (2R)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide (CID 100621998) is (2R)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide.
What is the SMILES notation for (2R)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide?
The canonical SMILES for (2R)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide is CCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)COc1cc(C)c(Br)c(C)c1.
What is the InChIKey of (2R)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide?
The InChIKey is WSBDQRFXDGOFEN-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H33BrN2O4/c1-6-12-27-25(30)22(7-2)28(15-19-8-10-20(31-5)11-9-19)23(29)16-32-21-13-17(3)24(26)18(4)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]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide?
(2R)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide has a molecular weight of 505.45 g/mol, XLogP of 4.79, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide is sourced from PubChem (CID 100621998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).