2-[2-(3,4-dimethoxyphenoxy)ethyl-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)acetamide

C23H31FN2O4 — CID 25127474

IUPAC2-[2-(3,4-dimethoxyphenoxy)ethyl-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)acetamide
SMILESCOc1ccc(OCCN(CC(=O)NCC(C)C)Cc2ccc(F)cc2)cc1OC
InChIInChI=1S/C23H31FN2O4/c1-17(2)14-25-23(27)16-26(15-18-5-7-19(24)8-6-18)11-12-30-20-9-10-21(28-3)22(13-20)29-4/h5-10,13,17H,11-12,14-16H2,1-4H3,(H,25,27)
InChIKeyQWSXRCNRONNHQX-UHFFFAOYSA-N
MW418.51 g/mol
LogP3.50
Rot. Bonds12

About 2-[2-(3,4-dimethoxyphenoxy)ethyl-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)acetamide

2-[2-(3,4-dimethoxyphenoxy)ethyl-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)acetamide (PubChem CID 25127474) has the molecular formula C23H31FN2O4 and a molecular weight of 418.51 g/mol. Its IUPAC name is 2-[2-(3,4-dimethoxyphenoxy)ethyl-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)acetamide.

Molecular Properties

Compound Name2-[2-(3,4-dimethoxyphenoxy)ethyl-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)acetamide
PubChem CID25127474
Molecular FormulaC23H31FN2O4
Molecular Weight418.51 g/mol
Exact Mass418.23
IUPAC Name2-[2-(3,4-dimethoxyphenoxy)ethyl-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)acetamide
SMILESCOc1ccc(OCCN(CC(=O)NCC(C)C)Cc2ccc(F)cc2)cc1OC
InChIInChI=1S/C23H31FN2O4/c1-17(2)14-25-23(27)16-26(15-18-5-7-19(24)8-6-18)11-12-30-20-9-10-21(28-3)22(13-20)29-4/h5-10,13,17H,11-12,14-16H2,1-4H3,(H,25,27)
InChIKeyQWSXRCNRONNHQX-UHFFFAOYSA-N
XLogP3.50
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.51
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-2-[(3,4-difluorophenyl)methyl-[2-(3,4-dimethoxyphenoxy)ethyl]amino]acetamide
CID 25110751
2-[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]-N-[(4-fluorophenyl)methyl]acetamide
CID 9349212
2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132753059
4-(4-fluorophenoxy)-N-(2-methylpropyl)butanamide
CID 60724885
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)-N-(2-methylpropyl)acetamide
CID 53280494
2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-N-ethylacetamide
CID 32661950
N-[(4-fluorophenyl)methyl]-2-[2-(2-methoxyphenoxy)ethyl-methylamino]acetamide
CID 60517286
2-[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 18191553
N-[(3,4-dimethoxyphenyl)methyl]-2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetamide
CID 99952343
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-fluorophenoxy)butanamide
CID 46532046
2-[(4-aminophenyl)methyl-ethylamino]-N-(2-methylpropyl)acetamide
CID 43458829
2-[2-(4-chlorophenoxy)ethyl-methylamino]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 27250281

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dimethoxyphenoxy)ethyl-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)acetamide?
The IUPAC name of 2-[2-(3,4-dimethoxyphenoxy)ethyl-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)acetamide (CID 25127474) is 2-[2-(3,4-dimethoxyphenoxy)ethyl-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)acetamide.
What is the SMILES notation for 2-[2-(3,4-dimethoxyphenoxy)ethyl-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)acetamide?
The canonical SMILES for 2-[2-(3,4-dimethoxyphenoxy)ethyl-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)acetamide is COc1ccc(OCCN(CC(=O)NCC(C)C)Cc2ccc(F)cc2)cc1OC.
What is the InChIKey of 2-[2-(3,4-dimethoxyphenoxy)ethyl-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)acetamide?
The InChIKey is QWSXRCNRONNHQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN2O4/c1-17(2)14-25-23(27)16-26(15-18-5-7-19(24)8-6-18)11-12-30-20-9-10-21(28-3)22(13-20)29-4/h5-10,13,17H,11-12,14-16H2,1-4H3,(H,25,27).
What are the key properties of 2-[2-(3,4-dimethoxyphenoxy)ethyl-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)acetamide?
2-[2-(3,4-dimethoxyphenoxy)ethyl-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)acetamide has a molecular weight of 418.51 g/mol, XLogP of 3.50, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dimethoxyphenoxy)ethyl-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)acetamide is sourced from PubChem (CID 25127474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).