(2S)-2-[(3-bromophenyl)methyl-[2-(4-methylphenoxy)acetyl]amino]-N-cyclohexylpropanamide

C25H31BrN2O3 — CID 100565119

IUPAC(2S)-2-[(3-bromophenyl)methyl-[2-(4-methylphenoxy)acetyl]amino]-N-cyclohexylpropanamide
SMILESCc1ccc(OCC(=O)N(Cc2cccc(Br)c2)[C@@H](C)C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C25H31BrN2O3/c1-18-11-13-23(14-12-18)31-17-24(29)28(16-20-7-6-8-21(26)15-20)19(2)25(30)27-22-9-4-3-5-10-22/h6-8,11-15,19,22H,3-5,9-10,16-17H2,1-2H3,(H,27,30)/t19-/m0/s1
InChIKeyNEAFABHPICAMGJ-IBGZPJMESA-N
MW487.44 g/mol
LogP5.00
Rot. Bonds8

About (2S)-2-[(3-bromophenyl)methyl-[2-(4-methylphenoxy)acetyl]amino]-N-cyclohexylpropanamide

(2S)-2-[(3-bromophenyl)methyl-[2-(4-methylphenoxy)acetyl]amino]-N-cyclohexylpropanamide (PubChem CID 100565119) has the molecular formula C25H31BrN2O3 and a molecular weight of 487.44 g/mol. Its IUPAC name is (2S)-2-[(3-bromophenyl)methyl-[2-(4-methylphenoxy)acetyl]amino]-N-cyclohexylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(3-bromophenyl)methyl-[2-(4-methylphenoxy)acetyl]amino]-N-cyclohexylpropanamide
PubChem CID100565119
Molecular FormulaC25H31BrN2O3
Molecular Weight487.44 g/mol
Exact Mass486.15
IUPAC Name(2S)-2-[(3-bromophenyl)methyl-[2-(4-methylphenoxy)acetyl]amino]-N-cyclohexylpropanamide
SMILESCc1ccc(OCC(=O)N(Cc2cccc(Br)c2)[C@@H](C)C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C25H31BrN2O3/c1-18-11-13-23(14-12-18)31-17-24(29)28(16-20-7-6-8-21(26)15-20)19(2)25(30)27-22-9-4-3-5-10-22/h6-8,11-15,19,22H,3-5,9-10,16-17H2,1-2H3,(H,27,30)/t19-/m0/s1
InChIKeyNEAFABHPICAMGJ-IBGZPJMESA-N
XLogP5.00
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.44
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-bromophenyl)methyl-[2-(4-methylphenoxy)acetyl]amino]-N-cyclopentylpropanamide
CID 133198917
2-[(3-bromophenyl)methyl-[2-(4-chlorophenoxy)acetyl]amino]-N-cyclopentylpropanamide
CID 133196774
2-[[2-(4-bromophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132615924
2-[benzyl-[2-(4-methylphenoxy)acetyl]amino]-N-cyclohexylpropanamide
CID 132985498
(2S)-2-[(3-bromophenyl)methyl-[2-(2,4-dimethylphenoxy)acetyl]amino]-N-cyclohexylpropanamide
CID 100565267
2-[(3-bromophenyl)methyl-[2-(2,4-dimethylphenoxy)acetyl]amino]-N-cyclopentylpropanamide
CID 133196171
2-[(3-bromophenyl)methyl-[2-(4-methylphenyl)acetyl]amino]-N-cyclopentylpropanamide
CID 133199063
2-[(3-bromophenyl)methyl-[2-(4-methylphenoxy)acetyl]amino]-N-tert-butylpropanamide
CID 133146089
(2R)-2-[(3-bromophenyl)methyl-[2-(2,5-dimethylphenyl)acetyl]amino]-N-cyclohexylpropanamide
CID 100564371
(2S)-2-[(3-bromophenyl)methyl-[2-(2-chlorophenoxy)acetyl]amino]-N-cyclohexylpropanamide
CID 100563702
2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132619538
(2S)-2-[(4-bromophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-N-cyclohexylpropanamide
CID 100569134

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-bromophenyl)methyl-[2-(4-methylphenoxy)acetyl]amino]-N-cyclohexylpropanamide?
The IUPAC name of (2S)-2-[(3-bromophenyl)methyl-[2-(4-methylphenoxy)acetyl]amino]-N-cyclohexylpropanamide (CID 100565119) is (2S)-2-[(3-bromophenyl)methyl-[2-(4-methylphenoxy)acetyl]amino]-N-cyclohexylpropanamide.
What is the SMILES notation for (2S)-2-[(3-bromophenyl)methyl-[2-(4-methylphenoxy)acetyl]amino]-N-cyclohexylpropanamide?
The canonical SMILES for (2S)-2-[(3-bromophenyl)methyl-[2-(4-methylphenoxy)acetyl]amino]-N-cyclohexylpropanamide is Cc1ccc(OCC(=O)N(Cc2cccc(Br)c2)[C@@H](C)C(=O)NC2CCCCC2)cc1.
What is the InChIKey of (2S)-2-[(3-bromophenyl)methyl-[2-(4-methylphenoxy)acetyl]amino]-N-cyclohexylpropanamide?
The InChIKey is NEAFABHPICAMGJ-IBGZPJMESA-N. The full InChI is InChI=1S/C25H31BrN2O3/c1-18-11-13-23(14-12-18)31-17-24(29)28(16-20-7-6-8-21(26)15-20)19(2)25(30)27-22-9-4-3-5-10-22/h6-8,11-15,19,22H,3-5,9-10,16-17H2,1-2H3,(H,27,30)/t19-/m0/s1.
What are the key properties of (2S)-2-[(3-bromophenyl)methyl-[2-(4-methylphenoxy)acetyl]amino]-N-cyclohexylpropanamide?
(2S)-2-[(3-bromophenyl)methyl-[2-(4-methylphenoxy)acetyl]amino]-N-cyclohexylpropanamide has a molecular weight of 487.44 g/mol, XLogP of 5.00, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-bromophenyl)methyl-[2-(4-methylphenoxy)acetyl]amino]-N-cyclohexylpropanamide is sourced from PubChem (CID 100565119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).