(2R)-2-[[2-(4-bromophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide

C24H31BrN2O3 — CID 100683944

IUPAC(2R)-2-[[2-(4-bromophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
SMILESCC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)COc1ccc(Br)cc1
InChIInChI=1S/C24H31BrN2O3/c1-5-18(4)26-24(29)22(6-2)27(15-19-9-7-17(3)8-10-19)23(28)16-30-21-13-11-20(25)12-14-21/h7-14,18,22H,5-6,15-16H2,1-4H3,(H,26,29)/t18-,22-/m1/s1
InChIKeyJULJVQAWYCPWHU-XMSQKQJNSA-N
MW475.43 g/mol
LogP4.86
Rot. Bonds10

About (2R)-2-[[2-(4-bromophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide

(2R)-2-[[2-(4-bromophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide (PubChem CID 100683944) has the molecular formula C24H31BrN2O3 and a molecular weight of 475.43 g/mol. Its IUPAC name is (2R)-2-[[2-(4-bromophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide.

Molecular Properties

Compound Name(2R)-2-[[2-(4-bromophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
PubChem CID100683944
Molecular FormulaC24H31BrN2O3
Molecular Weight475.43 g/mol
Exact Mass474.15
IUPAC Name(2R)-2-[[2-(4-bromophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
SMILESCC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)COc1ccc(Br)cc1
InChIInChI=1S/C24H31BrN2O3/c1-5-18(4)26-24(29)22(6-2)27(15-19-9-7-17(3)8-10-19)23(28)16-30-21-13-11-20(25)12-14-21/h7-14,18,22H,5-6,15-16H2,1-4H3,(H,26,29)/t18-,22-/m1/s1
InChIKeyJULJVQAWYCPWHU-XMSQKQJNSA-N
XLogP4.86
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 ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[[2-(4-bromophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100704621
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(4-methoxyphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 100677444
N-butan-2-yl-2-[(4-chlorophenyl)methyl-[2-(4-methylphenoxy)acetyl]amino]butanamide
CID 132711731
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(4-chlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 100677330
(2R)-N-[(2S)-butan-2-yl]-2-[(4-methylphenyl)methyl-(2-phenoxyacetyl)amino]butanamide
CID 100677266
(2S)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100684019
(2S)-2-[[2-(4-bromophenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100732124
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-methylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 100549094
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(4-methylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 100549077
(2S)-2-[[2-(4-bromophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100547174
(2S)-2-[benzyl-(2-phenoxyacetyl)amino]-N-[(2R)-butan-2-yl]butanamide
CID 100640479
2-[[2-(4-methylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132706947

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(4-bromophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide?
The IUPAC name of (2R)-2-[[2-(4-bromophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide (CID 100683944) is (2R)-2-[[2-(4-bromophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide.
What is the SMILES notation for (2R)-2-[[2-(4-bromophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide?
The canonical SMILES for (2R)-2-[[2-(4-bromophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide is CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)COc1ccc(Br)cc1.
What is the InChIKey of (2R)-2-[[2-(4-bromophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide?
The InChIKey is JULJVQAWYCPWHU-XMSQKQJNSA-N. The full InChI is InChI=1S/C24H31BrN2O3/c1-5-18(4)26-24(29)22(6-2)27(15-19-9-7-17(3)8-10-19)23(28)16-30-21-13-11-20(25)12-14-21/h7-14,18,22H,5-6,15-16H2,1-4H3,(H,26,29)/t18-,22-/m1/s1.
What are the key properties of (2R)-2-[[2-(4-bromophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide?
(2R)-2-[[2-(4-bromophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide has a molecular weight of 475.43 g/mol, XLogP of 4.86, 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-bromophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide is sourced from PubChem (CID 100683944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).