2-(4-amino-3-butoxybenzoyl)oxyethyl-diethylazanium chloride

C17H29ClN2O3 — CID 22304

IUPAC2-(4-amino-3-butoxybenzoyl)oxyethyl-diethylazanium chloride
SMILESCCCCOc1cc(C(=O)OCC[NH+](CC)CC)ccc1N.[Cl-]
InChIInChI=1S/C17H28N2O3.ClH/c1-4-7-11-21-16-13-14(8-9-15(16)18)17(20)22-12-10-19(5-2)6-3;/h8-9,13H,4-7,10-12,18H2,1-3H3;1H
InChIKeyPRGUDWLMFLCODA-UHFFFAOYSA-N
MW344.88 g/mol
LogP-1.47
Rot. Bonds10

About 2-(4-amino-3-butoxybenzoyl)oxyethyl-diethylazanium chloride

2-(4-amino-3-butoxybenzoyl)oxyethyl-diethylazanium chloride (PubChem CID 22304) has the molecular formula C17H29ClN2O3 and a molecular weight of 344.88 g/mol. Its IUPAC name is 2-(4-amino-3-butoxybenzoyl)oxyethyl-diethylazanium chloride.

Molecular Properties

Compound Name2-(4-amino-3-butoxybenzoyl)oxyethyl-diethylazanium chloride
PubChem CID22304
Molecular FormulaC17H29ClN2O3
Molecular Weight344.88 g/mol
Exact Mass344.19
IUPAC Name2-(4-amino-3-butoxybenzoyl)oxyethyl-diethylazanium chloride
SMILESCCCCOc1cc(C(=O)OCC[NH+](CC)CC)ccc1N.[Cl-]
InChIInChI=1S/C17H28N2O3.ClH/c1-4-7-11-21-16-13-14(8-9-15(16)18)17(20)22-12-10-19(5-2)6-3;/h8-9,13H,4-7,10-12,18H2,1-3H3;1H
InChIKeyPRGUDWLMFLCODA-UHFFFAOYSA-N
XLogP-1.47
TPSA65.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.88
LogP ≤ 5-1.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Propoxycaine
CID 6843
Proparacaine Hydrochloride
CID 517321
Oxybuprocaine
CID 4633
Oxybuprocaine Hydrochloride
CID 6420040
Propoxycaine Hydrochloride
CID 11078
Ambucaine
CID 8387
(1-Butylpiperidin-4-yl)methyl 4-Amino-3-(fluoromethoxy)-benzoate
CID 49783420
(1-Butylpiperidin-4-yl)methyl 4-Amino-3-(2-fluoroethoxy)-benzoate
CID 49783421
B-5354a
CID 9905128
2486-69-3
CID 288057
(1-Butylpiperidin-4-yl)methyl 4-Amino-3-methoxybenzoate
CID 49783415
(1-Propylpiperidin-4-yl)methyl 4-amino-3-methoxybenzoate
CID 49783417

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-3-butoxybenzoyl)oxyethyl-diethylazanium chloride?
The IUPAC name of 2-(4-amino-3-butoxybenzoyl)oxyethyl-diethylazanium chloride (CID 22304) is 2-(4-amino-3-butoxybenzoyl)oxyethyl-diethylazanium chloride.
What is the SMILES notation for 2-(4-amino-3-butoxybenzoyl)oxyethyl-diethylazanium chloride?
The canonical SMILES for 2-(4-amino-3-butoxybenzoyl)oxyethyl-diethylazanium chloride is CCCCOc1cc(C(=O)OCC[NH+](CC)CC)ccc1N.[Cl-].
What is the InChIKey of 2-(4-amino-3-butoxybenzoyl)oxyethyl-diethylazanium chloride?
The InChIKey is PRGUDWLMFLCODA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O3.ClH/c1-4-7-11-21-16-13-14(8-9-15(16)18)17(20)22-12-10-19(5-2)6-3;/h8-9,13H,4-7,10-12,18H2,1-3H3;1H.
What are the key properties of 2-(4-amino-3-butoxybenzoyl)oxyethyl-diethylazanium chloride?
2-(4-amino-3-butoxybenzoyl)oxyethyl-diethylazanium chloride has a molecular weight of 344.88 g/mol, XLogP of -1.47, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-3-butoxybenzoyl)oxyethyl-diethylazanium chloride is sourced from PubChem (CID 22304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).