3-(diethylamino)-4-(4-ethoxyphenyl)butanoic acid

C16H25NO3 — CID 82352344

IUPAC3-(diethylamino)-4-(4-ethoxyphenyl)butanoic acid
SMILESCCOc1ccc(CC(CC(=O)O)N(CC)CC)cc1
InChIInChI=1S/C16H25NO3/c1-4-17(5-2)14(12-16(18)19)11-13-7-9-15(10-8-13)20-6-3/h7-10,14H,4-6,11-12H2,1-3H3,(H,18,19)
InChIKeyMLAGSUACEWXSPA-UHFFFAOYSA-N
MW279.38 g/mol
LogP2.81
Rot. Bonds9

About 3-(diethylamino)-4-(4-ethoxyphenyl)butanoic acid

3-(diethylamino)-4-(4-ethoxyphenyl)butanoic acid (PubChem CID 82352344) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is 3-(diethylamino)-4-(4-ethoxyphenyl)butanoic acid.

Molecular Properties

Compound Name3-(diethylamino)-4-(4-ethoxyphenyl)butanoic acid
PubChem CID82352344
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Name3-(diethylamino)-4-(4-ethoxyphenyl)butanoic acid
SMILESCCOc1ccc(CC(CC(=O)O)N(CC)CC)cc1
InChIInChI=1S/C16H25NO3/c1-4-17(5-2)14(12-16(18)19)11-13-7-9-15(10-8-13)20-6-3/h7-10,14H,4-6,11-12H2,1-3H3,(H,18,19)
InChIKeyMLAGSUACEWXSPA-UHFFFAOYSA-N
XLogP2.81
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(diethylamino)-4-(4-propoxyphenyl)butanoic acid
CID 82352352
3-(diethylamino)-4-(4-methoxyphenyl)butanoic acid
CID 82352334
3-(diethylamino)-4-(4-propan-2-yloxyphenyl)butanoic acid
CID 82352356
3-(diethylamino)-4-(4-propylphenyl)butanoic acid
CID 82352486
(2R)-2-(diethylamino)-3-(4-ethoxyphenyl)propanoic acid
CID 98822896
2-[2-[carboxymethyl-[2-[carboxymethyl(ethyl)amino]-3-(4-ethoxyphenyl)propyl]amino]ethyl-ethylamino]acetic acid
CID 151018135
3-[2-(4-ethoxyphenoxy)ethyl-ethylamino]butanoic acid
CID 62826031
4-(4-ethoxyphenyl)-3-(propan-2-ylamino)butanoic acid
CID 82350676
4-(4-chlorophenyl)-3-[ethyl(2-hydroxyethyl)amino]butanoic acid
CID 82352266
4-(4-ethoxyphenyl)-3-pyrrolidin-1-ylbutanoic acid
CID 82352342
2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl(2-hydroxyethyl)amino]-3-(4-ethoxyphenyl)propyl]amino]acetic acid
CID 123308327
1-(4-ethoxyphenyl)butan-2-ol
CID 82161585

Frequently Asked Questions

What is the IUPAC name of 3-(diethylamino)-4-(4-ethoxyphenyl)butanoic acid?
The IUPAC name of 3-(diethylamino)-4-(4-ethoxyphenyl)butanoic acid (CID 82352344) is 3-(diethylamino)-4-(4-ethoxyphenyl)butanoic acid.
What is the SMILES notation for 3-(diethylamino)-4-(4-ethoxyphenyl)butanoic acid?
The canonical SMILES for 3-(diethylamino)-4-(4-ethoxyphenyl)butanoic acid is CCOc1ccc(CC(CC(=O)O)N(CC)CC)cc1.
What is the InChIKey of 3-(diethylamino)-4-(4-ethoxyphenyl)butanoic acid?
The InChIKey is MLAGSUACEWXSPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-4-17(5-2)14(12-16(18)19)11-13-7-9-15(10-8-13)20-6-3/h7-10,14H,4-6,11-12H2,1-3H3,(H,18,19).
What are the key properties of 3-(diethylamino)-4-(4-ethoxyphenyl)butanoic acid?
3-(diethylamino)-4-(4-ethoxyphenyl)butanoic acid has a molecular weight of 279.38 g/mol, XLogP of 2.81, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diethylamino)-4-(4-ethoxyphenyl)butanoic acid is sourced from PubChem (CID 82352344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).