[2-(butylamino)-2-oxoethyl] 4-(dimethylamino)benzoate

C15H22N2O3 — CID 2405141

IUPAC[2-(butylamino)-2-oxoethyl] 4-(dimethylamino)benzoate
SMILESCCCCNC(=O)COC(=O)c1ccc(N(C)C)cc1
InChIInChI=1S/C15H22N2O3/c1-4-5-10-16-14(18)11-20-15(19)12-6-8-13(9-7-12)17(2)3/h6-9H,4-5,10-11H2,1-3H3,(H,16,18)
InChIKeyKOBPAOWHKWRYOC-UHFFFAOYSA-N
MW278.35 g/mol
LogP1.83
Rot. Bonds7

About [2-(butylamino)-2-oxoethyl] 4-(dimethylamino)benzoate

[2-(butylamino)-2-oxoethyl] 4-(dimethylamino)benzoate (PubChem CID 2405141) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is [2-(butylamino)-2-oxoethyl] 4-(dimethylamino)benzoate.

Molecular Properties

Compound Name[2-(butylamino)-2-oxoethyl] 4-(dimethylamino)benzoate
PubChem CID2405141
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name[2-(butylamino)-2-oxoethyl] 4-(dimethylamino)benzoate
SMILESCCCCNC(=O)COC(=O)c1ccc(N(C)C)cc1
InChIInChI=1S/C15H22N2O3/c1-4-5-10-16-14(18)11-20-15(19)12-6-8-13(9-7-12)17(2)3/h6-9H,4-5,10-11H2,1-3H3,(H,16,18)
InChIKeyKOBPAOWHKWRYOC-UHFFFAOYSA-N
XLogP1.83
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Procaine
CID 4914
Padimate-O
CID 30541
Benzonatate
CID 7699
Procaine Hydrochloride
CID 5795
Tetracaine
CID 5411
Butacaine
CID 2480
Tetracaine Hydrochloride
CID 8695
Ethyl 4-(dimethylamino)benzoate
CID 25127
Dimethocaine
CID 7177
Ethyl 4-((2-(1-piperidinyl)acetyl)amino)benzoate
CID 3300
Benzoic acid, 4-(dimethylamino)-, pentyl ester
CID 26890
Deanol Acetamidobenzoate
CID 19265

Frequently Asked Questions

What is the IUPAC name of [2-(butylamino)-2-oxoethyl] 4-(dimethylamino)benzoate?
The IUPAC name of [2-(butylamino)-2-oxoethyl] 4-(dimethylamino)benzoate (CID 2405141) is [2-(butylamino)-2-oxoethyl] 4-(dimethylamino)benzoate.
What is the SMILES notation for [2-(butylamino)-2-oxoethyl] 4-(dimethylamino)benzoate?
The canonical SMILES for [2-(butylamino)-2-oxoethyl] 4-(dimethylamino)benzoate is CCCCNC(=O)COC(=O)c1ccc(N(C)C)cc1.
What is the InChIKey of [2-(butylamino)-2-oxoethyl] 4-(dimethylamino)benzoate?
The InChIKey is KOBPAOWHKWRYOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-4-5-10-16-14(18)11-20-15(19)12-6-8-13(9-7-12)17(2)3/h6-9H,4-5,10-11H2,1-3H3,(H,16,18).
What are the key properties of [2-(butylamino)-2-oxoethyl] 4-(dimethylamino)benzoate?
[2-(butylamino)-2-oxoethyl] 4-(dimethylamino)benzoate has a molecular weight of 278.35 g/mol, XLogP of 1.83, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(butylamino)-2-oxoethyl] 4-(dimethylamino)benzoate is sourced from PubChem (CID 2405141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).