(2S)-2-[benzyl-[2-(4-bromo-3-methylphenoxy)acetyl]amino]-N-propylbutanamide

C23H29BrN2O3 — CID 100541240

IUPAC(2S)-2-[benzyl-[2-(4-bromo-3-methylphenoxy)acetyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)COc1ccc(Br)c(C)c1
InChIInChI=1S/C23H29BrN2O3/c1-4-13-25-23(28)21(5-2)26(15-18-9-7-6-8-10-18)22(27)16-29-19-11-12-20(24)17(3)14-19/h6-12,14,21H,4-5,13,15-16H2,1-3H3,(H,25,28)/t21-/m0/s1
InChIKeyURYFQXNWQYOHKB-NRFANRHFSA-N
MW461.40 g/mol
LogP4.47
Rot. Bonds10

About (2S)-2-[benzyl-[2-(4-bromo-3-methylphenoxy)acetyl]amino]-N-propylbutanamide

(2S)-2-[benzyl-[2-(4-bromo-3-methylphenoxy)acetyl]amino]-N-propylbutanamide (PubChem CID 100541240) has the molecular formula C23H29BrN2O3 and a molecular weight of 461.40 g/mol. Its IUPAC name is (2S)-2-[benzyl-[2-(4-bromo-3-methylphenoxy)acetyl]amino]-N-propylbutanamide.

Molecular Properties

Compound Name(2S)-2-[benzyl-[2-(4-bromo-3-methylphenoxy)acetyl]amino]-N-propylbutanamide
PubChem CID100541240
Molecular FormulaC23H29BrN2O3
Molecular Weight461.40 g/mol
Exact Mass460.14
IUPAC Name(2S)-2-[benzyl-[2-(4-bromo-3-methylphenoxy)acetyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)COc1ccc(Br)c(C)c1
InChIInChI=1S/C23H29BrN2O3/c1-4-13-25-23(28)21(5-2)26(15-18-9-7-6-8-10-18)22(27)16-29-19-11-12-20(24)17(3)14-19/h6-12,14,21H,4-5,13,15-16H2,1-3H3,(H,25,28)/t21-/m0/s1
InChIKeyURYFQXNWQYOHKB-NRFANRHFSA-N
XLogP4.47
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.40
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 100635163
(2S)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 100621977
(2S)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100548036
2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 132679397
(2S)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 100609472
(2R)-2-[benzyl-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-N-propylbutanamide
CID 100541439
(2S)-2-[benzyl-(2-phenoxyacetyl)amino]-N-propylbutanamide
CID 100536498
2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 133256112
2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 133258230
(2R)-2-[benzyl-[2-(4-bromo-3-methylphenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 100662538
2-[benzyl-[2-(4-methoxyphenoxy)acetyl]amino]-N-propylbutanamide
CID 132660834
(2R)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 100587981

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[benzyl-[2-(4-bromo-3-methylphenoxy)acetyl]amino]-N-propylbutanamide?
The IUPAC name of (2S)-2-[benzyl-[2-(4-bromo-3-methylphenoxy)acetyl]amino]-N-propylbutanamide (CID 100541240) is (2S)-2-[benzyl-[2-(4-bromo-3-methylphenoxy)acetyl]amino]-N-propylbutanamide.
What is the SMILES notation for (2S)-2-[benzyl-[2-(4-bromo-3-methylphenoxy)acetyl]amino]-N-propylbutanamide?
The canonical SMILES for (2S)-2-[benzyl-[2-(4-bromo-3-methylphenoxy)acetyl]amino]-N-propylbutanamide is CCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)COc1ccc(Br)c(C)c1.
What is the InChIKey of (2S)-2-[benzyl-[2-(4-bromo-3-methylphenoxy)acetyl]amino]-N-propylbutanamide?
The InChIKey is URYFQXNWQYOHKB-NRFANRHFSA-N. The full InChI is InChI=1S/C23H29BrN2O3/c1-4-13-25-23(28)21(5-2)26(15-18-9-7-6-8-10-18)22(27)16-29-19-11-12-20(24)17(3)14-19/h6-12,14,21H,4-5,13,15-16H2,1-3H3,(H,25,28)/t21-/m0/s1.
What are the key properties of (2S)-2-[benzyl-[2-(4-bromo-3-methylphenoxy)acetyl]amino]-N-propylbutanamide?
(2S)-2-[benzyl-[2-(4-bromo-3-methylphenoxy)acetyl]amino]-N-propylbutanamide has a molecular weight of 461.40 g/mol, XLogP of 4.47, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[benzyl-[2-(4-bromo-3-methylphenoxy)acetyl]amino]-N-propylbutanamide is sourced from PubChem (CID 100541240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).