2-(diethylamino)ethyl 4-butoxybenzoate

C17H27NO3 — CID 16882

💊View drug profile → butoxycaine
IUPAC2-(diethylamino)ethyl 4-butoxybenzoate
SMILESCCCCOc1ccc(C(=O)OCCN(CC)CC)cc1
InChIInChI=1S/C17H27NO3/c1-4-7-13-20-16-10-8-15(9-11-16)17(19)21-14-12-18(5-2)6-3/h8-11H,4-7,12-14H2,1-3H3
InChIKeyQNIUOGIMJWORNZ-UHFFFAOYSA-N
MW293.41 g/mol
LogP3.36
Rot. Bonds10

About 2-(diethylamino)ethyl 4-butoxybenzoate

2-(diethylamino)ethyl 4-butoxybenzoate (PubChem CID 16882) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is 2-(diethylamino)ethyl 4-butoxybenzoate.

Molecular Properties

Compound Name2-(diethylamino)ethyl 4-butoxybenzoate
PubChem CID16882
Molecular FormulaC17H27NO3
Molecular Weight293.41 g/mol
Exact Mass293.20
IUPAC Name2-(diethylamino)ethyl 4-butoxybenzoate
SMILESCCCCOc1ccc(C(=O)OCCN(CC)CC)cc1
InChIInChI=1S/C17H27NO3/c1-4-7-13-20-16-10-8-15(9-11-16)17(19)21-14-12-18(5-2)6-3/h8-11H,4-7,12-14H2,1-3H3
InChIKeyQNIUOGIMJWORNZ-UHFFFAOYSA-N
XLogP3.36
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Gabexate
CID 3447
Dyclonine
CID 3180
Dyclonine Hydrochloride
CID 68304
Methyl anisate
CID 8499
Ethyl anisate
CID 60979
Parethoxycaine
CID 7183
Ethyl 4-ethoxybenzoate
CID 90232
4-Ethoxybenzoic acid
CID 12093
4-(Octyloxy)benzoic acid
CID 17231
Cyclomethycaine
CID 10839
Propipocaine
CID 70864
Benzoic acid, 4-ethoxy-, 2-(diethylamino)ethyl ester, hydrochloride (1:1)
CID 8694

Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)ethyl 4-butoxybenzoate?
The IUPAC name of 2-(diethylamino)ethyl 4-butoxybenzoate (CID 16882) is 2-(diethylamino)ethyl 4-butoxybenzoate.
What is the SMILES notation for 2-(diethylamino)ethyl 4-butoxybenzoate?
The canonical SMILES for 2-(diethylamino)ethyl 4-butoxybenzoate is CCCCOc1ccc(C(=O)OCCN(CC)CC)cc1.
What is the InChIKey of 2-(diethylamino)ethyl 4-butoxybenzoate?
The InChIKey is QNIUOGIMJWORNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO3/c1-4-7-13-20-16-10-8-15(9-11-16)17(19)21-14-12-18(5-2)6-3/h8-11H,4-7,12-14H2,1-3H3.
What are the key properties of 2-(diethylamino)ethyl 4-butoxybenzoate?
2-(diethylamino)ethyl 4-butoxybenzoate has a molecular weight of 293.41 g/mol, XLogP of 3.36, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)ethyl 4-butoxybenzoate is sourced from PubChem (CID 16882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).