2-[(4-bromophenyl)methyl-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-N-tert-butylpropanamide

C24H30BrClN2O3 — CID 133146340

IUPAC2-[(4-bromophenyl)methyl-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-N-tert-butylpropanamide
SMILESCc1cc(OCC(=O)N(Cc2ccc(Br)cc2)C(C)C(=O)NC(C)(C)C)cc(C)c1Cl
InChIInChI=1S/C24H30BrClN2O3/c1-15-11-20(12-16(2)22(15)26)31-14-21(29)28(13-18-7-9-19(25)10-8-18)17(3)23(30)27-24(4,5)6/h7-12,17H,13-14H2,1-6H3,(H,27,30)
InChIKeyXVFPCOVXKOPYMJ-UHFFFAOYSA-N
MW509.87 g/mol
LogP5.43
Rot. Bonds7

About 2-[(4-bromophenyl)methyl-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-N-tert-butylpropanamide

2-[(4-bromophenyl)methyl-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-N-tert-butylpropanamide (PubChem CID 133146340) has the molecular formula C24H30BrClN2O3 and a molecular weight of 509.87 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-N-tert-butylpropanamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-N-tert-butylpropanamide
PubChem CID133146340
Molecular FormulaC24H30BrClN2O3
Molecular Weight509.87 g/mol
Exact Mass508.11
IUPAC Name2-[(4-bromophenyl)methyl-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-N-tert-butylpropanamide
SMILESCc1cc(OCC(=O)N(Cc2ccc(Br)cc2)C(C)C(=O)NC(C)(C)C)cc(C)c1Cl
InChIInChI=1S/C24H30BrClN2O3/c1-15-11-20(12-16(2)22(15)26)31-14-21(29)28(13-18-7-9-19(25)10-8-18)17(3)23(30)27-24(4,5)6/h7-12,17H,13-14H2,1-6H3,(H,27,30)
InChIKeyXVFPCOVXKOPYMJ-UHFFFAOYSA-N
XLogP5.43
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.87
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(4-bromophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-tert-butylpropanamide
CID 132719995
(2S)-2-[(4-bromophenyl)methyl-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100735114
N-tert-butyl-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]propanamide
CID 133234180
N-tert-butyl-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
CID 132712669
N-tert-butyl-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 133259636
2-[benzyl-[2-(4-bromo-3-methylphenoxy)acetyl]amino]-N-tert-butylpropanamide
CID 132719999
2-[(4-bromophenyl)methyl-[2-(2-methoxyphenoxy)acetyl]amino]-N-tert-butylpropanamide
CID 133146106
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-tert-butylpropanamide
CID 132728782
(2R)-2-[(4-bromophenyl)methyl-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100527213
2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132721003
N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(2,4-dichlorophenoxy)acetyl]amino]propanamide
CID 132722766
N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(4-fluorophenoxy)acetyl]amino]propanamide
CID 132709167

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-N-tert-butylpropanamide?
The IUPAC name of 2-[(4-bromophenyl)methyl-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-N-tert-butylpropanamide (CID 133146340) is 2-[(4-bromophenyl)methyl-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-N-tert-butylpropanamide.
What is the SMILES notation for 2-[(4-bromophenyl)methyl-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-N-tert-butylpropanamide?
The canonical SMILES for 2-[(4-bromophenyl)methyl-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-N-tert-butylpropanamide is Cc1cc(OCC(=O)N(Cc2ccc(Br)cc2)C(C)C(=O)NC(C)(C)C)cc(C)c1Cl.
What is the InChIKey of 2-[(4-bromophenyl)methyl-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-N-tert-butylpropanamide?
The InChIKey is XVFPCOVXKOPYMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30BrClN2O3/c1-15-11-20(12-16(2)22(15)26)31-14-21(29)28(13-18-7-9-19(25)10-8-18)17(3)23(30)27-24(4,5)6/h7-12,17H,13-14H2,1-6H3,(H,27,30).
What are the key properties of 2-[(4-bromophenyl)methyl-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-N-tert-butylpropanamide?
2-[(4-bromophenyl)methyl-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-N-tert-butylpropanamide has a molecular weight of 509.87 g/mol, XLogP of 5.43, 7 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-chloro-3,5-dimethylphenoxy)acetyl]amino]-N-tert-butylpropanamide is sourced from PubChem (CID 133146340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).