4-[2,2-bis(diethylamino)ethoxycarbonyl]benzoic acid

C18H28N2O4 — CID 141458660

IUPAC4-[2,2-bis(diethylamino)ethoxycarbonyl]benzoic acid
SMILESCCN(CC)C(COC(=O)c1ccc(C(=O)O)cc1)N(CC)CC
InChIInChI=1S/C18H28N2O4/c1-5-19(6-2)16(20(7-3)8-4)13-24-18(23)15-11-9-14(10-12-15)17(21)22/h9-12,16H,5-8,13H2,1-4H3,(H,21,22)
InChIKeyQYDDQAIBEDVSNQ-UHFFFAOYSA-N
MW336.43 g/mol
LogP2.55
Rot. Bonds10

About 4-[2,2-bis(diethylamino)ethoxycarbonyl]benzoic acid

4-[2,2-bis(diethylamino)ethoxycarbonyl]benzoic acid (PubChem CID 141458660) has the molecular formula C18H28N2O4 and a molecular weight of 336.43 g/mol. Its IUPAC name is 4-[2,2-bis(diethylamino)ethoxycarbonyl]benzoic acid.

Molecular Properties

Compound Name4-[2,2-bis(diethylamino)ethoxycarbonyl]benzoic acid
PubChem CID141458660
Molecular FormulaC18H28N2O4
Molecular Weight336.43 g/mol
Exact Mass336.20
IUPAC Name4-[2,2-bis(diethylamino)ethoxycarbonyl]benzoic acid
SMILESCCN(CC)C(COC(=O)c1ccc(C(=O)O)cc1)N(CC)CC
InChIInChI=1S/C18H28N2O4/c1-5-19(6-2)16(20(7-3)8-4)13-24-18(23)15-11-9-14(10-12-15)17(21)22/h9-12,16H,5-8,13H2,1-4H3,(H,21,22)
InChIKeyQYDDQAIBEDVSNQ-UHFFFAOYSA-N
XLogP2.55
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2,2-bis(diethylamino)ethoxycarbonyl]benzoic acid?
The IUPAC name of 4-[2,2-bis(diethylamino)ethoxycarbonyl]benzoic acid (CID 141458660) is 4-[2,2-bis(diethylamino)ethoxycarbonyl]benzoic acid.
What is the SMILES notation for 4-[2,2-bis(diethylamino)ethoxycarbonyl]benzoic acid?
The canonical SMILES for 4-[2,2-bis(diethylamino)ethoxycarbonyl]benzoic acid is CCN(CC)C(COC(=O)c1ccc(C(=O)O)cc1)N(CC)CC.
What is the InChIKey of 4-[2,2-bis(diethylamino)ethoxycarbonyl]benzoic acid?
The InChIKey is QYDDQAIBEDVSNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O4/c1-5-19(6-2)16(20(7-3)8-4)13-24-18(23)15-11-9-14(10-12-15)17(21)22/h9-12,16H,5-8,13H2,1-4H3,(H,21,22).
What are the key properties of 4-[2,2-bis(diethylamino)ethoxycarbonyl]benzoic acid?
4-[2,2-bis(diethylamino)ethoxycarbonyl]benzoic acid has a molecular weight of 336.43 g/mol, XLogP of 2.55, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,2-bis(diethylamino)ethoxycarbonyl]benzoic acid is sourced from PubChem (CID 141458660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).