4-(3,4-diethoxyphenyl)-3-(dimethylamino)butanoic acid

C16H25NO4 — CID 82352468

IUPAC4-(3,4-diethoxyphenyl)-3-(dimethylamino)butanoic acid
SMILESCCOc1ccc(CC(CC(=O)O)N(C)C)cc1OCC
InChIInChI=1S/C16H25NO4/c1-5-20-14-8-7-12(10-15(14)21-6-2)9-13(17(3)4)11-16(18)19/h7-8,10,13H,5-6,9,11H2,1-4H3,(H,18,19)
InChIKeyDIJHDOCXKAMSNX-UHFFFAOYSA-N
MW295.38 g/mol
LogP2.43
Rot. Bonds9

About 4-(3,4-diethoxyphenyl)-3-(dimethylamino)butanoic acid

4-(3,4-diethoxyphenyl)-3-(dimethylamino)butanoic acid (PubChem CID 82352468) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is 4-(3,4-diethoxyphenyl)-3-(dimethylamino)butanoic acid.

Molecular Properties

Compound Name4-(3,4-diethoxyphenyl)-3-(dimethylamino)butanoic acid
PubChem CID82352468
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Name4-(3,4-diethoxyphenyl)-3-(dimethylamino)butanoic acid
SMILESCCOc1ccc(CC(CC(=O)O)N(C)C)cc1OCC
InChIInChI=1S/C16H25NO4/c1-5-20-14-8-7-12(10-15(14)21-6-2)9-13(17(3)4)11-16(18)19/h7-8,10,13H,5-6,9,11H2,1-4H3,(H,18,19)
InChIKeyDIJHDOCXKAMSNX-UHFFFAOYSA-N
XLogP2.43
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-amino-1-[1-(3,4-diethoxyphenyl)propan-2-yl]urea
CID 118285034
3-[1-(3-ethoxy-4-methoxyphenyl)propan-2-yl-methylamino]propanoic acid
CID 84751639
3-[1-(4-ethoxy-3-methoxyphenyl)propan-2-yl-methylamino]propanoic acid
CID 84751641
5-(3,4-diethoxyphenyl)-4-methylpentan-2-one
CID 83923565
methyl 3-chloro-4-(3,4-diethoxyphenyl)butanoate
CID 82352083
diethyl 2-[(3,4-diethoxyphenyl)methyl]propanedioate
CID 71574869
2-[1-(3-amino-4-ethoxyphenyl)propan-2-yl-methylamino]acetic acid
CID 82256147
3-(diethylamino)-4-(4-ethoxyphenyl)butanoic acid
CID 82352344
2-amino-3-(3-ethoxy-4-propoxyphenyl)propanoic acid
CID 170879715
2-(3,4-diethoxyphenyl)butanedioic acid
CID 4917876
2-amino-3-(4-ethoxy-3-methoxyphenyl)propanoic acid
CID 54846805
2-(3-ethoxy-4-methoxyphenyl)acetic acid
CID 7144569

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-diethoxyphenyl)-3-(dimethylamino)butanoic acid?
The IUPAC name of 4-(3,4-diethoxyphenyl)-3-(dimethylamino)butanoic acid (CID 82352468) is 4-(3,4-diethoxyphenyl)-3-(dimethylamino)butanoic acid.
What is the SMILES notation for 4-(3,4-diethoxyphenyl)-3-(dimethylamino)butanoic acid?
The canonical SMILES for 4-(3,4-diethoxyphenyl)-3-(dimethylamino)butanoic acid is CCOc1ccc(CC(CC(=O)O)N(C)C)cc1OCC.
What is the InChIKey of 4-(3,4-diethoxyphenyl)-3-(dimethylamino)butanoic acid?
The InChIKey is DIJHDOCXKAMSNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO4/c1-5-20-14-8-7-12(10-15(14)21-6-2)9-13(17(3)4)11-16(18)19/h7-8,10,13H,5-6,9,11H2,1-4H3,(H,18,19).
What are the key properties of 4-(3,4-diethoxyphenyl)-3-(dimethylamino)butanoic acid?
4-(3,4-diethoxyphenyl)-3-(dimethylamino)butanoic acid has a molecular weight of 295.38 g/mol, XLogP of 2.43, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-diethoxyphenyl)-3-(dimethylamino)butanoic acid is sourced from PubChem (CID 82352468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).