2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide

C30H32Br2N2O3 — CID 133249411

IUPAC2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
SMILESCc1cc(OCC(=O)N(Cc2cccc(Br)c2)C(Cc2ccccc2)C(=O)NC2CCCC2)ccc1Br
InChIInChI=1S/C30H32Br2N2O3/c1-21-16-26(14-15-27(21)32)37-20-29(35)34(19-23-10-7-11-24(31)17-23)28(18-22-8-3-2-4-9-22)30(36)33-25-12-5-6-13-25/h2-4,7-11,14-17,25,28H,5-6,12-13,18-20H2,1H3,(H,33,36)
InChIKeyVWCJSZGFGMVBSH-UHFFFAOYSA-N
MW628.41 g/mol
LogP6.60
Rot. Bonds10

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

2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide (PubChem CID 133249411) has the molecular formula C30H32Br2N2O3 and a molecular weight of 628.41 g/mol. Its IUPAC name is 2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
PubChem CID133249411
Molecular FormulaC30H32Br2N2O3
Molecular Weight628.41 g/mol
Exact Mass626.08
IUPAC Name2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
SMILESCc1cc(OCC(=O)N(Cc2cccc(Br)c2)C(Cc2ccccc2)C(=O)NC2CCCC2)ccc1Br
InChIInChI=1S/C30H32Br2N2O3/c1-21-16-26(14-15-27(21)32)37-20-29(35)34(19-23-10-7-11-24(31)17-23)28(18-22-8-3-2-4-9-22)30(36)33-25-12-5-6-13-25/h2-4,7-11,14-17,25,28H,5-6,12-13,18-20H2,1H3,(H,33,36)
InChIKeyVWCJSZGFGMVBSH-UHFFFAOYSA-N
XLogP6.60
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.41
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[benzyl-[2-(4-bromo-3-methylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133175724
(2S)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100598549
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
2-[(3-bromophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133249398
(2R)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100507194
(2S)-2-[(3-bromophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100518660
(2S)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100541616
(2S)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100619501
(2S)-2-[(3-bromophenyl)methyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100630215
(2S)-N-cyclohexyl-2-[[2-(3-methylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100585608
(2S)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100502428

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The IUPAC name of 2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide (CID 133249411) is 2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide.
What is the SMILES notation for 2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The canonical SMILES for 2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide is Cc1cc(OCC(=O)N(Cc2cccc(Br)c2)C(Cc2ccccc2)C(=O)NC2CCCC2)ccc1Br.
What is the InChIKey of 2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The InChIKey is VWCJSZGFGMVBSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32Br2N2O3/c1-21-16-26(14-15-27(21)32)37-20-29(35)34(19-23-10-7-11-24(31)17-23)28(18-22-8-3-2-4-9-22)30(36)33-25-12-5-6-13-25/h2-4,7-11,14-17,25,28H,5-6,12-13,18-20H2,1H3,(H,33,36).
What are the key properties of 2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?
2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide has a molecular weight of 628.41 g/mol, XLogP of 6.60, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide is sourced from PubChem (CID 133249411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).