2-acetyloxyethyl 4-amino-3-chloro-5-(diethylaminomethyl)benzoate

C16H23ClN2O4 — CID 20516395

IUPAC2-acetyloxyethyl 4-amino-3-chloro-5-(diethylaminomethyl)benzoate
SMILESCCN(CC)Cc1cc(C(=O)OCCOC(C)=O)cc(Cl)c1N
InChIInChI=1S/C16H23ClN2O4/c1-4-19(5-2)10-13-8-12(9-14(17)15(13)18)16(21)23-7-6-22-11(3)20/h8-9H,4-7,10,18H2,1-3H3
InChIKeyVORZHWBDHJIDBO-UHFFFAOYSA-N
MW342.82 g/mol
LogP2.48
Rot. Bonds8

About 2-acetyloxyethyl 4-amino-3-chloro-5-(diethylaminomethyl)benzoate

2-acetyloxyethyl 4-amino-3-chloro-5-(diethylaminomethyl)benzoate (PubChem CID 20516395) has the molecular formula C16H23ClN2O4 and a molecular weight of 342.82 g/mol. Its IUPAC name is 2-acetyloxyethyl 4-amino-3-chloro-5-(diethylaminomethyl)benzoate.

Molecular Properties

Compound Name2-acetyloxyethyl 4-amino-3-chloro-5-(diethylaminomethyl)benzoate
PubChem CID20516395
Molecular FormulaC16H23ClN2O4
Molecular Weight342.82 g/mol
Exact Mass342.13
IUPAC Name2-acetyloxyethyl 4-amino-3-chloro-5-(diethylaminomethyl)benzoate
SMILESCCN(CC)Cc1cc(C(=O)OCCOC(C)=O)cc(Cl)c1N
InChIInChI=1S/C16H23ClN2O4/c1-4-19(5-2)10-13-8-12(9-14(17)15(13)18)16(21)23-7-6-22-11(3)20/h8-9H,4-7,10,18H2,1-3H3
InChIKeyVORZHWBDHJIDBO-UHFFFAOYSA-N
XLogP2.48
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.82
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-acetyloxyethyl 4-amino-3-chloro-5-(diethylaminomethyl)benzoate?
The IUPAC name of 2-acetyloxyethyl 4-amino-3-chloro-5-(diethylaminomethyl)benzoate (CID 20516395) is 2-acetyloxyethyl 4-amino-3-chloro-5-(diethylaminomethyl)benzoate.
What is the SMILES notation for 2-acetyloxyethyl 4-amino-3-chloro-5-(diethylaminomethyl)benzoate?
The canonical SMILES for 2-acetyloxyethyl 4-amino-3-chloro-5-(diethylaminomethyl)benzoate is CCN(CC)Cc1cc(C(=O)OCCOC(C)=O)cc(Cl)c1N.
What is the InChIKey of 2-acetyloxyethyl 4-amino-3-chloro-5-(diethylaminomethyl)benzoate?
The InChIKey is VORZHWBDHJIDBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O4/c1-4-19(5-2)10-13-8-12(9-14(17)15(13)18)16(21)23-7-6-22-11(3)20/h8-9H,4-7,10,18H2,1-3H3.
What are the key properties of 2-acetyloxyethyl 4-amino-3-chloro-5-(diethylaminomethyl)benzoate?
2-acetyloxyethyl 4-amino-3-chloro-5-(diethylaminomethyl)benzoate has a molecular weight of 342.82 g/mol, XLogP of 2.48, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxyethyl 4-amino-3-chloro-5-(diethylaminomethyl)benzoate is sourced from PubChem (CID 20516395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).