2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

C31H37ClN2O3 — CID 133232755

IUPAC2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
SMILESCc1ccccc1CN(C(=O)COc1cc(C)c(Cl)c(C)c1)C(Cc1ccccc1)C(=O)NCC(C)C
InChIInChI=1S/C31H37ClN2O3/c1-21(2)18-33-31(36)28(17-25-12-7-6-8-13-25)34(19-26-14-10-9-11-22(26)3)29(35)20-37-27-15-23(4)30(32)24(5)16-27/h6-16,21,28H,17-20H2,1-5H3,(H,33,36)
InChIKeyGRGRHSNEJKEKOG-UHFFFAOYSA-N
MW521.10 g/mol
LogP6.06
Rot. Bonds11

About 2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (PubChem CID 133232755) has the molecular formula C31H37ClN2O3 and a molecular weight of 521.10 g/mol. Its IUPAC name is 2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.

Molecular Properties

Compound Name2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
PubChem CID133232755
Molecular FormulaC31H37ClN2O3
Molecular Weight521.10 g/mol
Exact Mass520.25
IUPAC Name2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
SMILESCc1ccccc1CN(C(=O)COc1cc(C)c(Cl)c(C)c1)C(Cc1ccccc1)C(=O)NCC(C)C
InChIInChI=1S/C31H37ClN2O3/c1-21(2)18-33-31(36)28(17-25-12-7-6-8-13-25)34(19-26-14-10-9-11-22(26)3)29(35)20-37-27-15-23(4)30(32)24(5)16-27/h6-16,21,28H,17-20H2,1-5H3,(H,33,36)
InChIKeyGRGRHSNEJKEKOG-UHFFFAOYSA-N
XLogP6.06
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.10
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100744899
(2S)-2-[[2-(3-methylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100745590
(2S)-2-[[2-(2-chlorophenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100744779
(2S)-2-[[2-(4-methoxyphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100742119
2-[[2-(2,4-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133232827
2-[[2-(2,5-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133232759
2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133176152
(2S)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100744939
2-[(2,4-dichlorophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133173799
(2R)-2-[[2-(2-methylphenyl)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100745793
2-[[2-(3,4-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133172441
2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132620726

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The IUPAC name of 2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (CID 133232755) is 2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.
What is the SMILES notation for 2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The canonical SMILES for 2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is Cc1ccccc1CN(C(=O)COc1cc(C)c(Cl)c(C)c1)C(Cc1ccccc1)C(=O)NCC(C)C.
What is the InChIKey of 2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The InChIKey is GRGRHSNEJKEKOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37ClN2O3/c1-21(2)18-33-31(36)28(17-25-12-7-6-8-13-25)34(19-26-14-10-9-11-22(26)3)29(35)20-37-27-15-23(4)30(32)24(5)16-27/h6-16,21,28H,17-20H2,1-5H3,(H,33,36).
What are the key properties of 2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide has a molecular weight of 521.10 g/mol, XLogP of 6.06, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is sourced from PubChem (CID 133232755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).