(2R)-2-[[2-(4-bromophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide

C28H29BrCl2N2O3 — CID 100686396

IUPAC(2R)-2-[[2-(4-bromophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
SMILESCCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(Br)cc1
InChIInChI=1S/C28H29BrCl2N2O3/c1-2-3-15-32-28(35)26(16-20-7-5-4-6-8-20)33(18-21-9-12-23(30)17-25(21)31)27(34)19-36-24-13-10-22(29)11-14-24/h4-14,17,26H,2-3,15-16,18-19H2,1H3,(H,32,35)/t26-/m1/s1
InChIKeyNLLVCKGIMRJFBV-AREMUKBSSA-N
MW592.36 g/mol
LogP6.69
Rot. Bonds12

About (2R)-2-[[2-(4-bromophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide

(2R)-2-[[2-(4-bromophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide (PubChem CID 100686396) has the molecular formula C28H29BrCl2N2O3 and a molecular weight of 592.36 g/mol. Its IUPAC name is (2R)-2-[[2-(4-bromophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-(4-bromophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
PubChem CID100686396
Molecular FormulaC28H29BrCl2N2O3
Molecular Weight592.36 g/mol
Exact Mass590.07
IUPAC Name(2R)-2-[[2-(4-bromophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
SMILESCCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(Br)cc1
InChIInChI=1S/C28H29BrCl2N2O3/c1-2-3-15-32-28(35)26(16-20-7-5-4-6-8-20)33(18-21-9-12-23(30)17-25(21)31)27(34)19-36-24-13-10-22(29)11-14-24/h4-14,17,26H,2-3,15-16,18-19H2,1H3,(H,32,35)/t26-/m1/s1
InChIKeyNLLVCKGIMRJFBV-AREMUKBSSA-N
XLogP6.69
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.36
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 133206873
2-[(2,4-dichlorophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132623433
2-[[2-(4-bromophenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 133207081
2-[[2-(4-bromophenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132625967
2-[[2-(4-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132622059
(2S)-2-[(4-bromophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100680294
N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-phenoxybutanamide
CID 100686165
(2R)-2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100686523
N-butyl-2-[(2-chlorophenyl)methyl-[2-(4-methylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 133258633
(2S)-N-butyl-2-[(2,4-dichlorophenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]-3-phenylpropanamide
CID 100686634
(2S)-2-[(4-bromophenyl)methyl-[2-(4-ethylphenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100678338
N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]butanamide
CID 100688490

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(4-bromophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide?
The IUPAC name of (2R)-2-[[2-(4-bromophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide (CID 100686396) is (2R)-2-[[2-(4-bromophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide.
What is the SMILES notation for (2R)-2-[[2-(4-bromophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide?
The canonical SMILES for (2R)-2-[[2-(4-bromophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide is CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(Br)cc1.
What is the InChIKey of (2R)-2-[[2-(4-bromophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide?
The InChIKey is NLLVCKGIMRJFBV-AREMUKBSSA-N. The full InChI is InChI=1S/C28H29BrCl2N2O3/c1-2-3-15-32-28(35)26(16-20-7-5-4-6-8-20)33(18-21-9-12-23(30)17-25(21)31)27(34)19-36-24-13-10-22(29)11-14-24/h4-14,17,26H,2-3,15-16,18-19H2,1H3,(H,32,35)/t26-/m1/s1.
What are the key properties of (2R)-2-[[2-(4-bromophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide?
(2R)-2-[[2-(4-bromophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide has a molecular weight of 592.36 g/mol, XLogP of 6.69, 12 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]-[(2,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide is sourced from PubChem (CID 100686396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).