2-[[2-(3,4-dimethoxyphenyl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(oxolan-2-ylmethyl)-2-phenylacetamide

C30H33FN2O5 — CID 133238029

IUPAC2-[[2-(3,4-dimethoxyphenyl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(oxolan-2-ylmethyl)-2-phenylacetamide
SMILESCOc1ccc(CC(=O)N(Cc2ccc(F)cc2)C(C(=O)NCC2CCCO2)c2ccccc2)cc1OC
InChIInChI=1S/C30H33FN2O5/c1-36-26-15-12-22(17-27(26)37-2)18-28(34)33(20-21-10-13-24(31)14-11-21)29(23-7-4-3-5-8-23)30(35)32-19-25-9-6-16-38-25/h3-5,7-8,10-15,17,25,29H,6,9,16,18-20H2,1-2H3,(H,32,35)
InChIKeyLLQDPOYNXWFEEC-UHFFFAOYSA-N
MW520.60 g/mol
LogP4.45
Rot. Bonds11

About 2-[[2-(3,4-dimethoxyphenyl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(oxolan-2-ylmethyl)-2-phenylacetamide

2-[[2-(3,4-dimethoxyphenyl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(oxolan-2-ylmethyl)-2-phenylacetamide (PubChem CID 133238029) has the molecular formula C30H33FN2O5 and a molecular weight of 520.60 g/mol. Its IUPAC name is 2-[[2-(3,4-dimethoxyphenyl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(oxolan-2-ylmethyl)-2-phenylacetamide.

Molecular Properties

Compound Name2-[[2-(3,4-dimethoxyphenyl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(oxolan-2-ylmethyl)-2-phenylacetamide
PubChem CID133238029
Molecular FormulaC30H33FN2O5
Molecular Weight520.60 g/mol
Exact Mass520.24
IUPAC Name2-[[2-(3,4-dimethoxyphenyl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(oxolan-2-ylmethyl)-2-phenylacetamide
SMILESCOc1ccc(CC(=O)N(Cc2ccc(F)cc2)C(C(=O)NCC2CCCO2)c2ccccc2)cc1OC
InChIInChI=1S/C30H33FN2O5/c1-36-26-15-12-22(17-27(26)37-2)18-28(34)33(20-21-10-13-24(31)14-11-21)29(23-7-4-3-5-8-23)30(35)32-19-25-9-6-16-38-25/h3-5,7-8,10-15,17,25,29H,6,9,16,18-20H2,1-2H3,(H,32,35)
InChIKeyLLQDPOYNXWFEEC-UHFFFAOYSA-N
XLogP4.45
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.60
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(4-chlorophenyl)acetyl]-[(4-chlorophenyl)methyl]amino]-N-(oxolan-2-ylmethyl)-2-phenylacetamide
CID 133237757
(2S)-2-[(4-fluorophenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-2-phenylacetamide
CID 125046992
N-[2-[benzyl-[1-(3,4-dimethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]amino]-2-oxoethyl]furan-2-carboxamide
CID 3215450
N-benzyl-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]butanamide
CID 133237090
(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-(3-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 98098855
(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-2-(4-fluorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 98098632
2-[benzyl-[2-(3,4-dimethoxyphenyl)acetyl]amino]-N-(2-methylpropyl)-2-phenylacetamide
CID 133236927
2-[benzyl-[2-(3,4-dimethoxyphenyl)acetyl]amino]-N-butyl-2-phenylacetamide
CID 133236926
(2S)-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-[[(2R)-oxolan-2-yl]methyl]amino]-2-(4-fluorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 98088665
(2R)-2-[(4-methoxyphenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]-2-phenylacetamide
CID 125046673
N-[(2-methoxyphenyl)methyl]-N-[1-(4-methylphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]propanamide
CID 86342587
2-[[2-(3,4-dimethoxyphenyl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-[(4-methoxyphenyl)methyl]-2-phenylacetamide
CID 133238571

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3,4-dimethoxyphenyl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(oxolan-2-ylmethyl)-2-phenylacetamide?
The IUPAC name of 2-[[2-(3,4-dimethoxyphenyl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(oxolan-2-ylmethyl)-2-phenylacetamide (CID 133238029) is 2-[[2-(3,4-dimethoxyphenyl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(oxolan-2-ylmethyl)-2-phenylacetamide.
What is the SMILES notation for 2-[[2-(3,4-dimethoxyphenyl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(oxolan-2-ylmethyl)-2-phenylacetamide?
The canonical SMILES for 2-[[2-(3,4-dimethoxyphenyl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(oxolan-2-ylmethyl)-2-phenylacetamide is COc1ccc(CC(=O)N(Cc2ccc(F)cc2)C(C(=O)NCC2CCCO2)c2ccccc2)cc1OC.
What is the InChIKey of 2-[[2-(3,4-dimethoxyphenyl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(oxolan-2-ylmethyl)-2-phenylacetamide?
The InChIKey is LLQDPOYNXWFEEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN2O5/c1-36-26-15-12-22(17-27(26)37-2)18-28(34)33(20-21-10-13-24(31)14-11-21)29(23-7-4-3-5-8-23)30(35)32-19-25-9-6-16-38-25/h3-5,7-8,10-15,17,25,29H,6,9,16,18-20H2,1-2H3,(H,32,35).
What are the key properties of 2-[[2-(3,4-dimethoxyphenyl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(oxolan-2-ylmethyl)-2-phenylacetamide?
2-[[2-(3,4-dimethoxyphenyl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(oxolan-2-ylmethyl)-2-phenylacetamide has a molecular weight of 520.60 g/mol, XLogP of 4.45, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3,4-dimethoxyphenyl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(oxolan-2-ylmethyl)-2-phenylacetamide is sourced from PubChem (CID 133238029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).