(2R)-2-[benzyl-[2-(4-bromo-3-methylphenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide

C26H27BrN2O3 — CID 100662538

IUPAC(2R)-2-[benzyl-[2-(4-bromo-3-methylphenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide
SMILESCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccc(Br)c(C)c1
InChIInChI=1S/C26H27BrN2O3/c1-19-15-22(13-14-23(19)27)32-18-25(30)29(17-21-11-7-4-8-12-21)24(26(31)28-2)16-20-9-5-3-6-10-20/h3-15,24H,16-18H2,1-2H3,(H,28,31)/t24-/m1/s1
InChIKeyPKIPISHKDNQFIP-XMMPIXPASA-N
MW495.42 g/mol
LogP4.52
Rot. Bonds9

About (2R)-2-[benzyl-[2-(4-bromo-3-methylphenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide

(2R)-2-[benzyl-[2-(4-bromo-3-methylphenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide (PubChem CID 100662538) has the molecular formula C26H27BrN2O3 and a molecular weight of 495.42 g/mol. Its IUPAC name is (2R)-2-[benzyl-[2-(4-bromo-3-methylphenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-[benzyl-[2-(4-bromo-3-methylphenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide
PubChem CID100662538
Molecular FormulaC26H27BrN2O3
Molecular Weight495.42 g/mol
Exact Mass494.12
IUPAC Name(2R)-2-[benzyl-[2-(4-bromo-3-methylphenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide
SMILESCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccc(Br)c(C)c1
InChIInChI=1S/C26H27BrN2O3/c1-19-15-22(13-14-23(19)27)32-18-25(30)29(17-21-11-7-4-8-12-21)24(26(31)28-2)16-20-9-5-3-6-10-20/h3-15,24H,16-18H2,1-2H3,(H,28,31)/t24-/m1/s1
InChIKeyPKIPISHKDNQFIP-XMMPIXPASA-N
XLogP4.52
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.42
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[benzyl-[2-(4-bromo-3,5-dimethylphenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 100662591
2-[benzyl-[2-(4-bromo-3-methylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133175724
2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(4-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133257846
2-[benzyl-[2-(4-bromophenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132616942
2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132623047
2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 133258230
(2S)-2-[benzyl-(2-phenoxyacetyl)amino]-N-methyl-3-phenylpropanamide
CID 100655342
(2S)-2-[benzyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 100662037
(2S)-2-[benzyl-[2-(4-bromo-3-methylphenoxy)acetyl]amino]-N-propylbutanamide
CID 100541240
(2R)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100507194
(2S)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100619501
2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133151122

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[benzyl-[2-(4-bromo-3-methylphenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide?
The IUPAC name of (2R)-2-[benzyl-[2-(4-bromo-3-methylphenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide (CID 100662538) is (2R)-2-[benzyl-[2-(4-bromo-3-methylphenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide.
What is the SMILES notation for (2R)-2-[benzyl-[2-(4-bromo-3-methylphenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide?
The canonical SMILES for (2R)-2-[benzyl-[2-(4-bromo-3-methylphenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide is CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccc(Br)c(C)c1.
What is the InChIKey of (2R)-2-[benzyl-[2-(4-bromo-3-methylphenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide?
The InChIKey is PKIPISHKDNQFIP-XMMPIXPASA-N. The full InChI is InChI=1S/C26H27BrN2O3/c1-19-15-22(13-14-23(19)27)32-18-25(30)29(17-21-11-7-4-8-12-21)24(26(31)28-2)16-20-9-5-3-6-10-20/h3-15,24H,16-18H2,1-2H3,(H,28,31)/t24-/m1/s1.
What are the key properties of (2R)-2-[benzyl-[2-(4-bromo-3-methylphenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide?
(2R)-2-[benzyl-[2-(4-bromo-3-methylphenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide has a molecular weight of 495.42 g/mol, XLogP of 4.52, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[benzyl-[2-(4-bromo-3-methylphenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 100662538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).