2,2-bis[4-(diethylamino)-2-ethoxyphenyl]propanoic acid

C27H40N2O4 — CID 19867988

IUPAC2,2-bis[4-(diethylamino)-2-ethoxyphenyl]propanoic acid
SMILESCCOc1cc(N(CC)CC)ccc1C(C)(C(=O)O)c1ccc(N(CC)CC)cc1OCC
InChIInChI=1S/C27H40N2O4/c1-8-28(9-2)20-14-16-22(24(18-20)32-12-5)27(7,26(30)31)23-17-15-21(29(10-3)11-4)19-25(23)33-13-6/h14-19H,8-13H2,1-7H3,(H,30,31)
InChIKeyWXROSAOJXVRHGV-UHFFFAOYSA-N
MW456.63 g/mol
LogP5.57
Rot. Bonds13

About 2,2-bis[4-(diethylamino)-2-ethoxyphenyl]propanoic acid

2,2-bis[4-(diethylamino)-2-ethoxyphenyl]propanoic acid (PubChem CID 19867988) has the molecular formula C27H40N2O4 and a molecular weight of 456.63 g/mol. Its IUPAC name is 2,2-bis[4-(diethylamino)-2-ethoxyphenyl]propanoic acid.

Molecular Properties

Compound Name2,2-bis[4-(diethylamino)-2-ethoxyphenyl]propanoic acid
PubChem CID19867988
Molecular FormulaC27H40N2O4
Molecular Weight456.63 g/mol
Exact Mass456.30
IUPAC Name2,2-bis[4-(diethylamino)-2-ethoxyphenyl]propanoic acid
SMILESCCOc1cc(N(CC)CC)ccc1C(C)(C(=O)O)c1ccc(N(CC)CC)cc1OCC
InChIInChI=1S/C27H40N2O4/c1-8-28(9-2)20-14-16-22(24(18-20)32-12-5)27(7,26(30)31)23-17-15-21(29(10-3)11-4)19-25(23)33-13-6/h14-19H,8-13H2,1-7H3,(H,30,31)
InChIKeyWXROSAOJXVRHGV-UHFFFAOYSA-N
XLogP5.57
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.63
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}

Analyze 2,2-bis[4-(diethylamino)-2-ethoxyphenyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-ethoxy-N-ethyl-4-nitroanilino)acetic acid
CID 63671907
2-[bis[4-(diethylamino)-2-ethoxyphenyl]methyl]pyridine-3-carboxylic acid
CID 70973947
1-[4-(diethylamino)-2-methoxyphenyl]propan-1-one
CID 82052966
[4-(diethylamino)-2-ethoxyphenyl] 2-[4-(diethylamino)-2-ethoxyphenyl]benzoate
CID 129099505
[4-(diethylamino)-2-methoxyanilino]methanesulfonic acid
CID 23471226
4-[[[4-(diethylamino)-2-ethoxyphenyl]-[4-(diethylamino)phenyl]methoxy]-[4-(diethylamino)phenyl]methyl]-3-ethoxy-N,N-diethylaniline
CID 18998185
2-chloro-1-[4-(diethylamino)-2-methoxyphenyl]ethanone
CID 82052970
3-[4-(diethylamino)-2-methoxyphenyl]propanoic acid
CID 82052960
N-[4-(diethylamino)phenyl]-N'-(2-ethoxyphenyl)-2,2-dimethylpropanediamide
CID 108969471
N'-(3-ethoxy-4-nitrophenyl)-N'-ethylethane-1,2-diamine
CID 114900597
4-[[5-[[4-(diethylamino)-2-ethoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 4765984
N,N-diethyl-3,4-dimethoxyaniline
CID 82538204

Frequently Asked Questions

What is the IUPAC name of 2,2-bis[4-(diethylamino)-2-ethoxyphenyl]propanoic acid?
The IUPAC name of 2,2-bis[4-(diethylamino)-2-ethoxyphenyl]propanoic acid (CID 19867988) is 2,2-bis[4-(diethylamino)-2-ethoxyphenyl]propanoic acid.
What is the SMILES notation for 2,2-bis[4-(diethylamino)-2-ethoxyphenyl]propanoic acid?
The canonical SMILES for 2,2-bis[4-(diethylamino)-2-ethoxyphenyl]propanoic acid is CCOc1cc(N(CC)CC)ccc1C(C)(C(=O)O)c1ccc(N(CC)CC)cc1OCC.
What is the InChIKey of 2,2-bis[4-(diethylamino)-2-ethoxyphenyl]propanoic acid?
The InChIKey is WXROSAOJXVRHGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N2O4/c1-8-28(9-2)20-14-16-22(24(18-20)32-12-5)27(7,26(30)31)23-17-15-21(29(10-3)11-4)19-25(23)33-13-6/h14-19H,8-13H2,1-7H3,(H,30,31).
What are the key properties of 2,2-bis[4-(diethylamino)-2-ethoxyphenyl]propanoic acid?
2,2-bis[4-(diethylamino)-2-ethoxyphenyl]propanoic acid has a molecular weight of 456.63 g/mol, XLogP of 5.57, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis[4-(diethylamino)-2-ethoxyphenyl]propanoic acid is sourced from PubChem (CID 19867988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).