2-[(4-bromophenyl)methyl-[2-(2-methylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide

C28H31BrN2O3 — CID 133257607

IUPAC2-[(4-bromophenyl)methyl-[2-(2-methylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
SMILESCc1ccccc1OCC(=O)N(Cc1ccc(Br)cc1)C(Cc1ccccc1)C(=O)NC(C)C
InChIInChI=1S/C28H31BrN2O3/c1-20(2)30-28(33)25(17-22-10-5-4-6-11-22)31(18-23-13-15-24(29)16-14-23)27(32)19-34-26-12-8-7-9-21(26)3/h4-16,20,25H,17-19H2,1-3H3,(H,30,33)
InChIKeyWIUSVGNSRGWUCF-UHFFFAOYSA-N
MW523.47 g/mol
LogP5.30
Rot. Bonds10

About 2-[(4-bromophenyl)methyl-[2-(2-methylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide

2-[(4-bromophenyl)methyl-[2-(2-methylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide (PubChem CID 133257607) has the molecular formula C28H31BrN2O3 and a molecular weight of 523.47 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl-[2-(2-methylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl-[2-(2-methylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
PubChem CID133257607
Molecular FormulaC28H31BrN2O3
Molecular Weight523.47 g/mol
Exact Mass522.15
IUPAC Name2-[(4-bromophenyl)methyl-[2-(2-methylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
SMILESCc1ccccc1OCC(=O)N(Cc1ccc(Br)cc1)C(Cc1ccccc1)C(=O)NC(C)C
InChIInChI=1S/C28H31BrN2O3/c1-20(2)30-28(33)25(17-22-10-5-4-6-11-22)31(18-23-13-15-24(29)16-14-23)27(32)19-34-26-12-8-7-9-21(26)3/h4-16,20,25H,17-19H2,1-3H3,(H,30,33)
InChIKeyWIUSVGNSRGWUCF-UHFFFAOYSA-N
XLogP5.30
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.47
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-bromophenyl)methyl-[2-(2,3-dimethylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133257930
(2R)-2-[(4-bromophenyl)methyl-[2-(2-tert-butylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100528494
(2R)-2-[(4-bromophenyl)methyl-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100527213
2-[(4-bromophenyl)methyl-[2-(2-methylphenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 133206312
(2R)-2-[(4-bromophenyl)methyl-[2-(2-methylphenyl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100528777
2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(4-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133257846
2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(4-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133257850
2-[benzyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133195360
2-[(2-chlorophenyl)methyl-[2-(2-methylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133192335
2-[(4-bromophenyl)methyl-[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133257851
(2R)-2-[(2,6-dichlorophenyl)methyl-[2-(2-methylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100540118
N-butan-2-yl-2-[[2-(2-methylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133227739

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl-[2-(2-methylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The IUPAC name of 2-[(4-bromophenyl)methyl-[2-(2-methylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide (CID 133257607) is 2-[(4-bromophenyl)methyl-[2-(2-methylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide.
What is the SMILES notation for 2-[(4-bromophenyl)methyl-[2-(2-methylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The canonical SMILES for 2-[(4-bromophenyl)methyl-[2-(2-methylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide is Cc1ccccc1OCC(=O)N(Cc1ccc(Br)cc1)C(Cc1ccccc1)C(=O)NC(C)C.
What is the InChIKey of 2-[(4-bromophenyl)methyl-[2-(2-methylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The InChIKey is WIUSVGNSRGWUCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31BrN2O3/c1-20(2)30-28(33)25(17-22-10-5-4-6-11-22)31(18-23-13-15-24(29)16-14-23)27(32)19-34-26-12-8-7-9-21(26)3/h4-16,20,25H,17-19H2,1-3H3,(H,30,33).
What are the key properties of 2-[(4-bromophenyl)methyl-[2-(2-methylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
2-[(4-bromophenyl)methyl-[2-(2-methylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide has a molecular weight of 523.47 g/mol, XLogP of 5.30, 10 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-(2-methylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 133257607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).