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

C30H35FN2O3 — CID 133172441

IUPAC2-[[2-(3,4-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
SMILESCc1ccc(OCC(=O)N(Cc2ccccc2F)C(Cc2ccccc2)C(=O)NCC(C)C)cc1C
InChIInChI=1S/C30H35FN2O3/c1-21(2)18-32-30(35)28(17-24-10-6-5-7-11-24)33(19-25-12-8-9-13-27(25)31)29(34)20-36-26-15-14-22(3)23(4)16-26/h5-16,21,28H,17-20H2,1-4H3,(H,32,35)
InChIKeyLDNUCMLDKCFCDU-UHFFFAOYSA-N
MW490.62 g/mol
LogP5.23
Rot. Bonds11

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

2-[[2-(3,4-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (PubChem CID 133172441) has the molecular formula C30H35FN2O3 and a molecular weight of 490.62 g/mol. Its IUPAC name is 2-[[2-(3,4-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.

Molecular Properties

Compound Name2-[[2-(3,4-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
PubChem CID133172441
Molecular FormulaC30H35FN2O3
Molecular Weight490.62 g/mol
Exact Mass490.26
IUPAC Name2-[[2-(3,4-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
SMILESCc1ccc(OCC(=O)N(Cc2ccccc2F)C(Cc2ccccc2)C(=O)NCC(C)C)cc1C
InChIInChI=1S/C30H35FN2O3/c1-21(2)18-32-30(35)28(17-24-10-6-5-7-11-24)33(19-25-12-8-9-13-27(25)31)29(34)20-36-26-15-14-22(3)23(4)16-26/h5-16,21,28H,17-20H2,1-4H3,(H,32,35)
InChIKeyLDNUCMLDKCFCDU-UHFFFAOYSA-N
XLogP5.23
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.62
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(3,5-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133172440
(2R)-2-[[2-(3,4-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 100722840
2-[(2,4-dichlorophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133173799
2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132618896
2-[[2-(2-fluorophenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133172531
2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132620726
2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133262570
2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133172132
(2S)-2-[benzyl-[2-(4-fluorophenoxy)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100741772
2-[benzyl-[2-(4-fluorophenoxy)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133212225
(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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3,4-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The IUPAC name of 2-[[2-(3,4-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (CID 133172441) is 2-[[2-(3,4-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.
What is the SMILES notation for 2-[[2-(3,4-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The canonical SMILES for 2-[[2-(3,4-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is Cc1ccc(OCC(=O)N(Cc2ccccc2F)C(Cc2ccccc2)C(=O)NCC(C)C)cc1C.
What is the InChIKey of 2-[[2-(3,4-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The InChIKey is LDNUCMLDKCFCDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FN2O3/c1-21(2)18-32-30(35)28(17-24-10-6-5-7-11-24)33(19-25-12-8-9-13-27(25)31)29(34)20-36-26-15-14-22(3)23(4)16-26/h5-16,21,28H,17-20H2,1-4H3,(H,32,35).
What are the key properties of 2-[[2-(3,4-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
2-[[2-(3,4-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide has a molecular weight of 490.62 g/mol, XLogP of 5.23, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3,4-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is sourced from PubChem (CID 133172441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).