2-[(4-bromophenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-N-ethyl-3-phenylpropanamide

C29H33BrN2O3 — CID 132624766

IUPAC2-[(4-bromophenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-N-ethyl-3-phenylpropanamide
SMILESCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)COc1ccc(C(C)C)cc1
InChIInChI=1S/C29H33BrN2O3/c1-4-31-29(34)27(18-22-8-6-5-7-9-22)32(19-23-10-14-25(30)15-11-23)28(33)20-35-26-16-12-24(13-17-26)21(2)3/h5-17,21,27H,4,18-20H2,1-3H3,(H,31,34)
InChIKeyGDMPNWUQHFVHTL-UHFFFAOYSA-N
MW537.50 g/mol
LogP5.73
Rot. Bonds11

About 2-[(4-bromophenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-N-ethyl-3-phenylpropanamide

2-[(4-bromophenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-N-ethyl-3-phenylpropanamide (PubChem CID 132624766) has the molecular formula C29H33BrN2O3 and a molecular weight of 537.50 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-N-ethyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-N-ethyl-3-phenylpropanamide
PubChem CID132624766
Molecular FormulaC29H33BrN2O3
Molecular Weight537.50 g/mol
Exact Mass536.17
IUPAC Name2-[(4-bromophenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-N-ethyl-3-phenylpropanamide
SMILESCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)COc1ccc(C(C)C)cc1
InChIInChI=1S/C29H33BrN2O3/c1-4-31-29(34)27(18-22-8-6-5-7-9-22)32(19-23-10-14-25(30)15-11-23)28(33)20-35-26-16-12-24(13-17-26)21(2)3/h5-17,21,27H,4,18-20H2,1-3H3,(H,31,34)
InChIKeyGDMPNWUQHFVHTL-UHFFFAOYSA-N
XLogP5.73
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.50
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[benzyl-[2-(4-bromophenoxy)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100740420
(2R)-N-butyl-2-[(4-chlorophenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 100639441
2-[benzyl-[2-(4-bromophenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132616942
(2S)-2-[(4-bromophenyl)methyl-[2-(4-ethylphenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100678338
(2R)-2-[(4-bromophenyl)methyl-[2-(4-methylphenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100679995
2-[(4-chlorophenyl)methyl-[2-(4-fluorophenoxy)acetyl]amino]-N-ethyl-3-phenylpropanamide
CID 132615310
2-[[2-(4-bromophenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132625967
2-[benzyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-N-propylbutanamide
CID 132663765
2-[(4-bromophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132636879
(2S)-2-[benzyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100574876
N-tert-butyl-2-[(4-methylphenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 133147666
(2R)-2-[(4-bromophenyl)methyl-[2-(4-tert-butylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100527224

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-N-ethyl-3-phenylpropanamide?
The IUPAC name of 2-[(4-bromophenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-N-ethyl-3-phenylpropanamide (CID 132624766) is 2-[(4-bromophenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-N-ethyl-3-phenylpropanamide.
What is the SMILES notation for 2-[(4-bromophenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-N-ethyl-3-phenylpropanamide?
The canonical SMILES for 2-[(4-bromophenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-N-ethyl-3-phenylpropanamide is CCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)COc1ccc(C(C)C)cc1.
What is the InChIKey of 2-[(4-bromophenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-N-ethyl-3-phenylpropanamide?
The InChIKey is GDMPNWUQHFVHTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33BrN2O3/c1-4-31-29(34)27(18-22-8-6-5-7-9-22)32(19-23-10-14-25(30)15-11-23)28(33)20-35-26-16-12-24(13-17-26)21(2)3/h5-17,21,27H,4,18-20H2,1-3H3,(H,31,34).
What are the key properties of 2-[(4-bromophenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-N-ethyl-3-phenylpropanamide?
2-[(4-bromophenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-N-ethyl-3-phenylpropanamide has a molecular weight of 537.50 g/mol, XLogP of 5.73, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-N-ethyl-3-phenylpropanamide is sourced from PubChem (CID 132624766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).