(2R)-2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide

C26H35BrN2O4 — CID 100609582

IUPAC(2R)-2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)COc1ccc(C(C)C)cc1Br
InChIInChI=1S/C26H35BrN2O4/c1-6-13-28-26(31)23(7-2)29(16-19-9-8-10-21(14-19)32-5)25(30)17-33-24-12-11-20(18(3)4)15-22(24)27/h8-12,14-15,18,23H,6-7,13,16-17H2,1-5H3,(H,28,31)/t23-/m1/s1
InChIKeyWCFGSLMAQHHJBF-HSZRJFAPSA-N
MW519.48 g/mol
LogP5.29
Rot. Bonds12

About (2R)-2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide

(2R)-2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide (PubChem CID 100609582) has the molecular formula C26H35BrN2O4 and a molecular weight of 519.48 g/mol. Its IUPAC name is (2R)-2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide.

Molecular Properties

Compound Name(2R)-2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide
PubChem CID100609582
Molecular FormulaC26H35BrN2O4
Molecular Weight519.48 g/mol
Exact Mass518.18
IUPAC Name(2R)-2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)COc1ccc(C(C)C)cc1Br
InChIInChI=1S/C26H35BrN2O4/c1-6-13-28-26(31)23(7-2)29(16-19-9-8-10-21(14-19)32-5)25(30)17-33-24-12-11-20(18(3)4)15-22(24)27/h8-12,14-15,18,23H,6-7,13,16-17H2,1-5H3,(H,28,31)/t23-/m1/s1
InChIKeyWCFGSLMAQHHJBF-HSZRJFAPSA-N
XLogP5.29
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.48
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 132682783
2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-ethylbutanamide
CID 132680644
(2S)-2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 100500831
2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-propylbutanamide
CID 132680313
(2R)-2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100592502
(2S)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 100609609
2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132730775
(2S)-2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 100507271
(2S)-2-[[2-(2-chlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 100609521
(2R)-2-[[2-(4-bromophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 100609441
2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylbutanamide
CID 132944237
2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-methylbutanamide
CID 132943910

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide?
The IUPAC name of (2R)-2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide (CID 100609582) is (2R)-2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide.
What is the SMILES notation for (2R)-2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide?
The canonical SMILES for (2R)-2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide is CCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)COc1ccc(C(C)C)cc1Br.
What is the InChIKey of (2R)-2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide?
The InChIKey is WCFGSLMAQHHJBF-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H35BrN2O4/c1-6-13-28-26(31)23(7-2)29(16-19-9-8-10-21(14-19)32-5)25(30)17-33-24-12-11-20(18(3)4)15-22(24)27/h8-12,14-15,18,23H,6-7,13,16-17H2,1-5H3,(H,28,31)/t23-/m1/s1.
What are the key properties of (2R)-2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide?
(2R)-2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide has a molecular weight of 519.48 g/mol, XLogP of 5.29, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide is sourced from PubChem (CID 100609582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).