2-(dimethylamino)ethyl 4-(butylamino)-3-methoxybenzoate

C16H26N2O3 — CID 57399110

IUPAC2-(dimethylamino)ethyl 4-(butylamino)-3-methoxybenzoate
SMILESCCCCNc1ccc(C(=O)OCCN(C)C)cc1OC
InChIInChI=1S/C16H26N2O3/c1-5-6-9-17-14-8-7-13(12-15(14)20-4)16(19)21-11-10-18(2)3/h7-8,12,17H,5-6,9-11H2,1-4H3
InChIKeyLHQSOQILGIBZQA-UHFFFAOYSA-N
MW294.40 g/mol
LogP2.63
Rot. Bonds9

About 2-(dimethylamino)ethyl 4-(butylamino)-3-methoxybenzoate

2-(dimethylamino)ethyl 4-(butylamino)-3-methoxybenzoate (PubChem CID 57399110) has the molecular formula C16H26N2O3 and a molecular weight of 294.40 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 4-(butylamino)-3-methoxybenzoate.

Molecular Properties

Compound Name2-(dimethylamino)ethyl 4-(butylamino)-3-methoxybenzoate
PubChem CID57399110
Molecular FormulaC16H26N2O3
Molecular Weight294.40 g/mol
Exact Mass294.19
IUPAC Name2-(dimethylamino)ethyl 4-(butylamino)-3-methoxybenzoate
SMILESCCCCNc1ccc(C(=O)OCCN(C)C)cc1OC
InChIInChI=1S/C16H26N2O3/c1-5-6-9-17-14-8-7-13(12-15(14)20-4)16(19)21-11-10-18(2)3/h7-8,12,17H,5-6,9-11H2,1-4H3
InChIKeyLHQSOQILGIBZQA-UHFFFAOYSA-N
XLogP2.63
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 52.63
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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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl 4-(butylamino)-3-methoxybenzoate?
The IUPAC name of 2-(dimethylamino)ethyl 4-(butylamino)-3-methoxybenzoate (CID 57399110) is 2-(dimethylamino)ethyl 4-(butylamino)-3-methoxybenzoate.
What is the SMILES notation for 2-(dimethylamino)ethyl 4-(butylamino)-3-methoxybenzoate?
The canonical SMILES for 2-(dimethylamino)ethyl 4-(butylamino)-3-methoxybenzoate is CCCCNc1ccc(C(=O)OCCN(C)C)cc1OC.
What is the InChIKey of 2-(dimethylamino)ethyl 4-(butylamino)-3-methoxybenzoate?
The InChIKey is LHQSOQILGIBZQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O3/c1-5-6-9-17-14-8-7-13(12-15(14)20-4)16(19)21-11-10-18(2)3/h7-8,12,17H,5-6,9-11H2,1-4H3.
What are the key properties of 2-(dimethylamino)ethyl 4-(butylamino)-3-methoxybenzoate?
2-(dimethylamino)ethyl 4-(butylamino)-3-methoxybenzoate has a molecular weight of 294.40 g/mol, XLogP of 2.63, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl 4-(butylamino)-3-methoxybenzoate is sourced from PubChem (CID 57399110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).