(2R)-2-[(4-bromophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-N-(2-methylpropyl)propanamide

C24H31BrN2O3 — CID 100734652

IUPAC(2R)-2-[(4-bromophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-N-(2-methylpropyl)propanamide
SMILESCc1ccc(OCC(=O)N(Cc2ccc(Br)cc2)[C@H](C)C(=O)NCC(C)C)cc1C
InChIInChI=1S/C24H31BrN2O3/c1-16(2)13-26-24(29)19(5)27(14-20-7-9-21(25)10-8-20)23(28)15-30-22-11-6-17(3)18(4)12-22/h6-12,16,19H,13-15H2,1-5H3,(H,26,29)/t19-/m1/s1
InChIKeyQUWXJUILPAZDEK-LJQANCHMSA-N
MW475.43 g/mol
LogP4.63
Rot. Bonds9

About (2R)-2-[(4-bromophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-N-(2-methylpropyl)propanamide

(2R)-2-[(4-bromophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-N-(2-methylpropyl)propanamide (PubChem CID 100734652) has the molecular formula C24H31BrN2O3 and a molecular weight of 475.43 g/mol. Its IUPAC name is (2R)-2-[(4-bromophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-N-(2-methylpropyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[(4-bromophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-N-(2-methylpropyl)propanamide
PubChem CID100734652
Molecular FormulaC24H31BrN2O3
Molecular Weight475.43 g/mol
Exact Mass474.15
IUPAC Name(2R)-2-[(4-bromophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-N-(2-methylpropyl)propanamide
SMILESCc1ccc(OCC(=O)N(Cc2ccc(Br)cc2)[C@H](C)C(=O)NCC(C)C)cc1C
InChIInChI=1S/C24H31BrN2O3/c1-16(2)13-26-24(29)19(5)27(14-20-7-9-21(25)10-8-20)23(28)15-30-22-11-6-17(3)18(4)12-22/h6-12,16,19H,13-15H2,1-5H3,(H,26,29)/t19-/m1/s1
InChIKeyQUWXJUILPAZDEK-LJQANCHMSA-N
XLogP4.63
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.43
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(4-bromophenyl)methyl-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100735114
2-[[2-(4-bromophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132724204
2-[(4-bromophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-N-butan-2-ylpropanamide
CID 133226627
2-[(4-bromophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-N-cyclohexylpropanamide
CID 133175473
2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132721003
2-[[2-(3,4-dimethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-ethylpropanamide
CID 132657466
2-[(3-bromophenyl)methyl-[2-(4-chloro-3-methylphenoxy)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 133211494
(2R)-2-[[2-(3,4-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 100722840
(2S)-2-[[2-(3,4-dimethylphenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 100527463
2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 133211483
(2R)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 100717224
(2S)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(4-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 100734988

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-bromophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-N-(2-methylpropyl)propanamide?
The IUPAC name of (2R)-2-[(4-bromophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-N-(2-methylpropyl)propanamide (CID 100734652) is (2R)-2-[(4-bromophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-N-(2-methylpropyl)propanamide.
What is the SMILES notation for (2R)-2-[(4-bromophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-N-(2-methylpropyl)propanamide?
The canonical SMILES for (2R)-2-[(4-bromophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-N-(2-methylpropyl)propanamide is Cc1ccc(OCC(=O)N(Cc2ccc(Br)cc2)[C@H](C)C(=O)NCC(C)C)cc1C.
What is the InChIKey of (2R)-2-[(4-bromophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-N-(2-methylpropyl)propanamide?
The InChIKey is QUWXJUILPAZDEK-LJQANCHMSA-N. The full InChI is InChI=1S/C24H31BrN2O3/c1-16(2)13-26-24(29)19(5)27(14-20-7-9-21(25)10-8-20)23(28)15-30-22-11-6-17(3)18(4)12-22/h6-12,16,19H,13-15H2,1-5H3,(H,26,29)/t19-/m1/s1.
What are the key properties of (2R)-2-[(4-bromophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-N-(2-methylpropyl)propanamide?
(2R)-2-[(4-bromophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-N-(2-methylpropyl)propanamide has a molecular weight of 475.43 g/mol, XLogP of 4.63, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-bromophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 100734652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).