2-(diethylamino)ethyl 4-butoxy-3-ethoxybenzoate

C19H31NO4 — CID 23423702

IUPAC2-(diethylamino)ethyl 4-butoxy-3-ethoxybenzoate
SMILESCCCCOc1ccc(C(=O)OCCN(CC)CC)cc1OCC
InChIInChI=1S/C19H31NO4/c1-5-9-13-23-17-11-10-16(15-18(17)22-8-4)19(21)24-14-12-20(6-2)7-3/h10-11,15H,5-9,12-14H2,1-4H3
InChIKeySECQZTPQXZNZPZ-UHFFFAOYSA-N
MW337.46 g/mol
LogP3.76
Rot. Bonds12

About 2-(diethylamino)ethyl 4-butoxy-3-ethoxybenzoate

2-(diethylamino)ethyl 4-butoxy-3-ethoxybenzoate (PubChem CID 23423702) has the molecular formula C19H31NO4 and a molecular weight of 337.46 g/mol. Its IUPAC name is 2-(diethylamino)ethyl 4-butoxy-3-ethoxybenzoate.

Molecular Properties

Compound Name2-(diethylamino)ethyl 4-butoxy-3-ethoxybenzoate
PubChem CID23423702
Molecular FormulaC19H31NO4
Molecular Weight337.46 g/mol
Exact Mass337.23
IUPAC Name2-(diethylamino)ethyl 4-butoxy-3-ethoxybenzoate
SMILESCCCCOc1ccc(C(=O)OCCN(CC)CC)cc1OCC
InChIInChI=1S/C19H31NO4/c1-5-9-13-23-17-11-10-16(15-18(17)22-8-4)19(21)24-14-12-20(6-2)7-3/h10-11,15H,5-9,12-14H2,1-4H3
InChIKeySECQZTPQXZNZPZ-UHFFFAOYSA-N
XLogP3.76
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(diethylamino)ethyl 3,4-diethoxybenzoate
CID 23423700
2-[2-(diethylamino)ethoxy]ethyl 3-amino-4-butoxybenzoate;hydrochloride
CID 3083884
2-(diethylamino)ethyl 3-amino-4-propoxybenzoate;trihydrochloride
CID 67947052
2-[(3,4-didecoxybenzoyl)-[2-(3,4-didecoxybenzoyl)oxyethyl]amino]ethyl 3,4-didecoxybenzoate
CID 102069172
[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 4-butoxy-3-ethoxybenzoate
CID 30423493
2-(diethylamino)ethyl 4-(butylamino)-3-methoxybenzoate
CID 177300575
ethyl 3,4-diethoxybenzoate
CID 586407
[(2S)-1-amino-1-oxopropan-2-yl] 4-butoxy-3-ethoxybenzoate
CID 2540833
1-(4-butoxy-3-ethoxyphenyl)propan-1-one
CID 83952161
2-(diethylamino)ethyl 3-hydroxy-4-methoxybenzoate;hydrochloride
CID 2853546
propyl 4-ethoxy-3-methoxybenzoate
CID 78907992
butyl 4-[(3,4-diethoxybenzoyl)amino]benzoate
CID 100534622

Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)ethyl 4-butoxy-3-ethoxybenzoate?
The IUPAC name of 2-(diethylamino)ethyl 4-butoxy-3-ethoxybenzoate (CID 23423702) is 2-(diethylamino)ethyl 4-butoxy-3-ethoxybenzoate.
What is the SMILES notation for 2-(diethylamino)ethyl 4-butoxy-3-ethoxybenzoate?
The canonical SMILES for 2-(diethylamino)ethyl 4-butoxy-3-ethoxybenzoate is CCCCOc1ccc(C(=O)OCCN(CC)CC)cc1OCC.
What is the InChIKey of 2-(diethylamino)ethyl 4-butoxy-3-ethoxybenzoate?
The InChIKey is SECQZTPQXZNZPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO4/c1-5-9-13-23-17-11-10-16(15-18(17)22-8-4)19(21)24-14-12-20(6-2)7-3/h10-11,15H,5-9,12-14H2,1-4H3.
What are the key properties of 2-(diethylamino)ethyl 4-butoxy-3-ethoxybenzoate?
2-(diethylamino)ethyl 4-butoxy-3-ethoxybenzoate has a molecular weight of 337.46 g/mol, XLogP of 3.76, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)ethyl 4-butoxy-3-ethoxybenzoate is sourced from PubChem (CID 23423702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).