2-(diethylamino)ethyl 4-butoxybenzoate;hydrochloride

C17H28ClNO3 — CID 16881

IUPAC2-(diethylamino)ethyl 4-butoxybenzoate;hydrochloride
SMILESCCCCOc1ccc(C(=O)OCCN(CC)CC)cc1.Cl
InChIInChI=1S/C17H27NO3.ClH/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;1H
InChIKeyGDGCCLGDBQIELP-UHFFFAOYSA-N
MW329.87 g/mol
LogP3.79
Rot. Bonds10

About 2-(diethylamino)ethyl 4-butoxybenzoate;hydrochloride

2-(diethylamino)ethyl 4-butoxybenzoate;hydrochloride (PubChem CID 16881) has the molecular formula C17H28ClNO3 and a molecular weight of 329.87 g/mol. Its IUPAC name is 2-(diethylamino)ethyl 4-butoxybenzoate;hydrochloride.

Molecular Properties

Compound Name2-(diethylamino)ethyl 4-butoxybenzoate;hydrochloride
PubChem CID16881
Molecular FormulaC17H28ClNO3
Molecular Weight329.87 g/mol
Exact Mass329.18
IUPAC Name2-(diethylamino)ethyl 4-butoxybenzoate;hydrochloride
SMILESCCCCOc1ccc(C(=O)OCCN(CC)CC)cc1.Cl
InChIInChI=1S/C17H27NO3.ClH/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;1H
InChIKeyGDGCCLGDBQIELP-UHFFFAOYSA-N
XLogP3.79
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.87
LogP ≤ 53.79
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
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
Propiophenone, 4'-ethoxy-3-morpholino-, hydrochloride
CID 2849387

Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)ethyl 4-butoxybenzoate;hydrochloride?
The IUPAC name of 2-(diethylamino)ethyl 4-butoxybenzoate;hydrochloride (CID 16881) is 2-(diethylamino)ethyl 4-butoxybenzoate;hydrochloride.
What is the SMILES notation for 2-(diethylamino)ethyl 4-butoxybenzoate;hydrochloride?
The canonical SMILES for 2-(diethylamino)ethyl 4-butoxybenzoate;hydrochloride is CCCCOc1ccc(C(=O)OCCN(CC)CC)cc1.Cl.
What is the InChIKey of 2-(diethylamino)ethyl 4-butoxybenzoate;hydrochloride?
The InChIKey is GDGCCLGDBQIELP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO3.ClH/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;1H.
What are the key properties of 2-(diethylamino)ethyl 4-butoxybenzoate;hydrochloride?
2-(diethylamino)ethyl 4-butoxybenzoate;hydrochloride has a molecular weight of 329.87 g/mol, XLogP of 3.79, 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;hydrochloride is sourced from PubChem (CID 16881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).