2-(dimethylamino)ethyl 4-(4-acetamidobutylamino)benzoate

C17H27N3O3 — CID 11573328

IUPAC2-(dimethylamino)ethyl 4-(4-acetamidobutylamino)benzoate
SMILESCC(=O)NCCCCNc1ccc(C(=O)OCCN(C)C)cc1
InChIInChI=1S/C17H27N3O3/c1-14(21)18-10-4-5-11-19-16-8-6-15(7-9-16)17(22)23-13-12-20(2)3/h6-9,19H,4-5,10-13H2,1-3H3,(H,18,21)
InChIKeyIOQXZHQOQKKKFA-UHFFFAOYSA-N
MW321.42 g/mol
LogP1.73
Rot. Bonds10

About 2-(dimethylamino)ethyl 4-(4-acetamidobutylamino)benzoate

2-(dimethylamino)ethyl 4-(4-acetamidobutylamino)benzoate (PubChem CID 11573328) has the molecular formula C17H27N3O3 and a molecular weight of 321.42 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 4-(4-acetamidobutylamino)benzoate.

Molecular Properties

Compound Name2-(dimethylamino)ethyl 4-(4-acetamidobutylamino)benzoate
PubChem CID11573328
Molecular FormulaC17H27N3O3
Molecular Weight321.42 g/mol
Exact Mass321.21
IUPAC Name2-(dimethylamino)ethyl 4-(4-acetamidobutylamino)benzoate
SMILESCC(=O)NCCCCNc1ccc(C(=O)OCCN(C)C)cc1
InChIInChI=1S/C17H27N3O3/c1-14(21)18-10-4-5-11-19-16-8-6-15(7-9-16)17(22)23-13-12-20(2)3/h6-9,19H,4-5,10-13H2,1-3H3,(H,18,21)
InChIKeyIOQXZHQOQKKKFA-UHFFFAOYSA-N
XLogP1.73
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[[2-[3-(dimethylamino)propylamino]-2-oxoethyl]amino]benzoate
CID 108995337
2-(methylamino)ethyl 4-(butylamino)benzoate
CID 129194596
2-methoxyethyl 4-(2-methoxyethylamino)benzoate
CID 66962973
4-hydroxybutyl 4-(hexadecylamino)benzoate
CID 13019378
2-(dimethylamino)ethyl benzoate;hydroiodide
CID 2752377
2-(dimethylamino)ethyl 3-methoxy-4-(octylamino)benzoate
CID 54751925
N-[2-(dimethylamino)ethyl]-4-(octylamino)benzamide
CID 53361066
2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 4-(butylamino)benzoate
CID 71553925
2-(dimethylamino)ethyl 4-[2-(ethylamino)ethyl]benzoate;hydrochloride
CID 157296462
(3-ethoxy-3-oxopropyl) 4-(hexadecylamino)benzoate
CID 23457838
N-[2-(4-acetylanilino)ethyl]acetamide
CID 115573849
2-(dimethylamino)ethyl 4-[butyl(methyl)amino]benzoate
CID 134843847

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl 4-(4-acetamidobutylamino)benzoate?
The IUPAC name of 2-(dimethylamino)ethyl 4-(4-acetamidobutylamino)benzoate (CID 11573328) is 2-(dimethylamino)ethyl 4-(4-acetamidobutylamino)benzoate.
What is the SMILES notation for 2-(dimethylamino)ethyl 4-(4-acetamidobutylamino)benzoate?
The canonical SMILES for 2-(dimethylamino)ethyl 4-(4-acetamidobutylamino)benzoate is CC(=O)NCCCCNc1ccc(C(=O)OCCN(C)C)cc1.
What is the InChIKey of 2-(dimethylamino)ethyl 4-(4-acetamidobutylamino)benzoate?
The InChIKey is IOQXZHQOQKKKFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O3/c1-14(21)18-10-4-5-11-19-16-8-6-15(7-9-16)17(22)23-13-12-20(2)3/h6-9,19H,4-5,10-13H2,1-3H3,(H,18,21).
What are the key properties of 2-(dimethylamino)ethyl 4-(4-acetamidobutylamino)benzoate?
2-(dimethylamino)ethyl 4-(4-acetamidobutylamino)benzoate has a molecular weight of 321.42 g/mol, XLogP of 1.73, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl 4-(4-acetamidobutylamino)benzoate is sourced from PubChem (CID 11573328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).