2-(dimethylamino)ethyl 3-methoxy-4-(octylamino)benzoate

C20H34N2O3 — CID 54751925

IUPAC2-(dimethylamino)ethyl 3-methoxy-4-(octylamino)benzoate
SMILESCCCCCCCCNc1ccc(C(=O)OCCN(C)C)cc1OC
InChIInChI=1S/C20H34N2O3/c1-5-6-7-8-9-10-13-21-18-12-11-17(16-19(18)24-4)20(23)25-15-14-22(2)3/h11-12,16,21H,5-10,13-15H2,1-4H3
InChIKeyHVEUUFUAGYKGGX-UHFFFAOYSA-N
MW350.50 g/mol
LogP4.19
Rot. Bonds13

About 2-(dimethylamino)ethyl 3-methoxy-4-(octylamino)benzoate

2-(dimethylamino)ethyl 3-methoxy-4-(octylamino)benzoate (PubChem CID 54751925) has the molecular formula C20H34N2O3 and a molecular weight of 350.50 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 3-methoxy-4-(octylamino)benzoate.

Molecular Properties

Compound Name2-(dimethylamino)ethyl 3-methoxy-4-(octylamino)benzoate
PubChem CID54751925
Molecular FormulaC20H34N2O3
Molecular Weight350.50 g/mol
Exact Mass350.26
IUPAC Name2-(dimethylamino)ethyl 3-methoxy-4-(octylamino)benzoate
SMILESCCCCCCCCNc1ccc(C(=O)OCCN(C)C)cc1OC
InChIInChI=1S/C20H34N2O3/c1-5-6-7-8-9-10-13-21-18-12-11-17(16-19(18)24-4)20(23)25-15-14-22(2)3/h11-12,16,21H,5-10,13-15H2,1-4H3
InChIKeyHVEUUFUAGYKGGX-UHFFFAOYSA-N
XLogP4.19
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.50
LogP ≤ 54.19
H-Bond Donors ≤ 51
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 4-(butylamino)-3-methoxybenzoate
CID 177300575
2-(dimethylamino)ethyl 4-(butylamino)-3-nitrobenzoate
CID 57397465
2-(dimethylamino)ethyl 3,4-dimethoxybenzoate
CID 936334
hexadecyl 4-amino-3-methoxybenzoate
CID 154161759
4-(butylamino)-3-methoxy-N-methylbenzamide
CID 178010173
methyl 4-amino-3-(hexylamino)benzoate
CID 82796460
methyl 4-amino-3-(octylamino)benzoate
CID 82796381
2,4-dimethoxy-N-pentylaniline
CID 28570496
methyl 3-(hexylamino)-4-methylbenzoate
CID 43228580
propyl 3-methoxy-4-pentoxybenzoate
CID 82186336
6-methoxyhexyl 3-methoxy-4-pentoxybenzoate
CID 90138665
methyl 4-amino-3-[3-(dimethylamino)propylamino]benzoate
CID 82785034

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl 3-methoxy-4-(octylamino)benzoate?
The IUPAC name of 2-(dimethylamino)ethyl 3-methoxy-4-(octylamino)benzoate (CID 54751925) is 2-(dimethylamino)ethyl 3-methoxy-4-(octylamino)benzoate.
What is the SMILES notation for 2-(dimethylamino)ethyl 3-methoxy-4-(octylamino)benzoate?
The canonical SMILES for 2-(dimethylamino)ethyl 3-methoxy-4-(octylamino)benzoate is CCCCCCCCNc1ccc(C(=O)OCCN(C)C)cc1OC.
What is the InChIKey of 2-(dimethylamino)ethyl 3-methoxy-4-(octylamino)benzoate?
The InChIKey is HVEUUFUAGYKGGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N2O3/c1-5-6-7-8-9-10-13-21-18-12-11-17(16-19(18)24-4)20(23)25-15-14-22(2)3/h11-12,16,21H,5-10,13-15H2,1-4H3.
What are the key properties of 2-(dimethylamino)ethyl 3-methoxy-4-(octylamino)benzoate?
2-(dimethylamino)ethyl 3-methoxy-4-(octylamino)benzoate has a molecular weight of 350.50 g/mol, XLogP of 4.19, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl 3-methoxy-4-(octylamino)benzoate is sourced from PubChem (CID 54751925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).