(2S)-2-[[2-(4-bromophenoxy)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide

C22H27BrN2O3 — CID 100534513

IUPAC(2S)-2-[[2-(4-bromophenoxy)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
SMILESCCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)COc1ccc(Br)cc1
InChIInChI=1S/C22H27BrN2O3/c1-3-14-24-22(27)17(2)25(15-13-18-7-5-4-6-8-18)21(26)16-28-20-11-9-19(23)10-12-20/h4-12,17H,3,13-16H2,1-2H3,(H,24,27)/t17-/m0/s1
InChIKeyPQOIGKFFEIUKAJ-KRWDZBQOSA-N
MW447.37 g/mol
LogP3.81
Rot. Bonds10

About (2S)-2-[[2-(4-bromophenoxy)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide

(2S)-2-[[2-(4-bromophenoxy)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide (PubChem CID 100534513) has the molecular formula C22H27BrN2O3 and a molecular weight of 447.37 g/mol. Its IUPAC name is (2S)-2-[[2-(4-bromophenoxy)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(4-bromophenoxy)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
PubChem CID100534513
Molecular FormulaC22H27BrN2O3
Molecular Weight447.37 g/mol
Exact Mass446.12
IUPAC Name(2S)-2-[[2-(4-bromophenoxy)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
SMILESCCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)COc1ccc(Br)cc1
InChIInChI=1S/C22H27BrN2O3/c1-3-14-24-22(27)17(2)25(15-13-18-7-5-4-6-8-18)21(26)16-28-20-11-9-19(23)10-12-20/h4-12,17H,3,13-16H2,1-2H3,(H,24,27)/t17-/m0/s1
InChIKeyPQOIGKFFEIUKAJ-KRWDZBQOSA-N
XLogP3.81
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.37
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[2-phenylethyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-N-propylpropanamide
CID 100534858
(2R)-2-[[2-(4-iodophenoxy)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 100535565
(2R)-2-[[2-(4-bromophenoxy)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide
CID 100724639
2-[[2-(4-bromophenoxy)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide
CID 132674117
N-butyl-2-[[2-(4-iodophenoxy)acetyl]-(2-phenylethyl)amino]propanamide
CID 132727940
2-[[2-(4-bromophenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-propylpropanamide
CID 132620937
(2S)-2-[[2-(4-bromophenoxy)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 100513555
2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 132679559
(2R)-2-[2-phenylethyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-N-propylbutanamide
CID 100635750
(2S)-2-[[2-(4-methylphenoxy)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 100637813
(2S)-2-[[2-(4-ethylphenoxy)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 100635735
2-[[2-(4-ethylphenoxy)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide
CID 132660432

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(4-bromophenoxy)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide?
The IUPAC name of (2S)-2-[[2-(4-bromophenoxy)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide (CID 100534513) is (2S)-2-[[2-(4-bromophenoxy)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide.
What is the SMILES notation for (2S)-2-[[2-(4-bromophenoxy)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide?
The canonical SMILES for (2S)-2-[[2-(4-bromophenoxy)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide is CCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)COc1ccc(Br)cc1.
What is the InChIKey of (2S)-2-[[2-(4-bromophenoxy)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide?
The InChIKey is PQOIGKFFEIUKAJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H27BrN2O3/c1-3-14-24-22(27)17(2)25(15-13-18-7-5-4-6-8-18)21(26)16-28-20-11-9-19(23)10-12-20/h4-12,17H,3,13-16H2,1-2H3,(H,24,27)/t17-/m0/s1.
What are the key properties of (2S)-2-[[2-(4-bromophenoxy)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide?
(2S)-2-[[2-(4-bromophenoxy)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide has a molecular weight of 447.37 g/mol, XLogP of 3.81, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(4-bromophenoxy)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide is sourced from PubChem (CID 100534513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).