2-[(3-bromophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide

C31H35BrN2O3 — CID 133249398

IUPAC2-[(3-bromophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
SMILESCc1cc(C)cc(OCC(=O)N(Cc2cccc(Br)c2)C(Cc2ccccc2)C(=O)NC2CCCC2)c1
InChIInChI=1S/C31H35BrN2O3/c1-22-15-23(2)17-28(16-22)37-21-30(35)34(20-25-11-8-12-26(32)18-25)29(19-24-9-4-3-5-10-24)31(36)33-27-13-6-7-14-27/h3-5,8-12,15-18,27,29H,6-7,13-14,19-21H2,1-2H3,(H,33,36)
InChIKeySETNTHCZBMVLKZ-UHFFFAOYSA-N
MW563.54 g/mol
LogP6.14
Rot. Bonds10

About 2-[(3-bromophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide

2-[(3-bromophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide (PubChem CID 133249398) has the molecular formula C31H35BrN2O3 and a molecular weight of 563.54 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
PubChem CID133249398
Molecular FormulaC31H35BrN2O3
Molecular Weight563.54 g/mol
Exact Mass562.18
IUPAC Name2-[(3-bromophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
SMILESCc1cc(C)cc(OCC(=O)N(Cc2cccc(Br)c2)C(Cc2ccccc2)C(=O)NC2CCCC2)c1
InChIInChI=1S/C31H35BrN2O3/c1-22-15-23(2)17-28(16-22)37-21-30(35)34(20-25-11-8-12-26(32)18-25)29(19-24-9-4-3-5-10-24)31(36)33-27-13-6-7-14-27/h3-5,8-12,15-18,27,29H,6-7,13-14,19-21H2,1-2H3,(H,33,36)
InChIKeySETNTHCZBMVLKZ-UHFFFAOYSA-N
XLogP6.14
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.54
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-bromophenyl)methyl-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133249421
2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133253036
(2R)-2-[benzyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100574328
(2S)-2-[(3-bromophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100518660
2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133249411
(2R)-2-[(3-bromophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100632853
(2S)-2-[(3-bromophenyl)methyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100630215
2-[(4-chlorophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133248400
(2S)-N-cyclohexyl-2-[[2-(3-methylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100585608
(2S)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 100541369
2-[benzyl-[2-(3-methylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133175864
(2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 100661405

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The IUPAC name of 2-[(3-bromophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide (CID 133249398) is 2-[(3-bromophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide.
What is the SMILES notation for 2-[(3-bromophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The canonical SMILES for 2-[(3-bromophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide is Cc1cc(C)cc(OCC(=O)N(Cc2cccc(Br)c2)C(Cc2ccccc2)C(=O)NC2CCCC2)c1.
What is the InChIKey of 2-[(3-bromophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The InChIKey is SETNTHCZBMVLKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35BrN2O3/c1-22-15-23(2)17-28(16-22)37-21-30(35)34(20-25-11-8-12-26(32)18-25)29(19-24-9-4-3-5-10-24)31(36)33-27-13-6-7-14-27/h3-5,8-12,15-18,27,29H,6-7,13-14,19-21H2,1-2H3,(H,33,36).
What are the key properties of 2-[(3-bromophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?
2-[(3-bromophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide has a molecular weight of 563.54 g/mol, XLogP of 6.14, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide is sourced from PubChem (CID 133249398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).