[2-oxo-2-(pentylamino)ethyl] 3-(dimethylamino)benzoate

C16H24N2O3 — CID 9228871

IUPAC[2-oxo-2-(pentylamino)ethyl] 3-(dimethylamino)benzoate
SMILESCCCCCNC(=O)COC(=O)c1cccc(N(C)C)c1
InChIInChI=1S/C16H24N2O3/c1-4-5-6-10-17-15(19)12-21-16(20)13-8-7-9-14(11-13)18(2)3/h7-9,11H,4-6,10,12H2,1-3H3,(H,17,19)
InChIKeyDHZMBJQKDXDODC-UHFFFAOYSA-N
MW292.38 g/mol
LogP2.22
Rot. Bonds8

About [2-oxo-2-(pentylamino)ethyl] 3-(dimethylamino)benzoate

[2-oxo-2-(pentylamino)ethyl] 3-(dimethylamino)benzoate (PubChem CID 9228871) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is [2-oxo-2-(pentylamino)ethyl] 3-(dimethylamino)benzoate.

Molecular Properties

Compound Name[2-oxo-2-(pentylamino)ethyl] 3-(dimethylamino)benzoate
PubChem CID9228871
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name[2-oxo-2-(pentylamino)ethyl] 3-(dimethylamino)benzoate
SMILESCCCCCNC(=O)COC(=O)c1cccc(N(C)C)c1
InChIInChI=1S/C16H24N2O3/c1-4-5-6-10-17-15(19)12-21-16(20)13-8-7-9-14(11-13)18(2)3/h7-9,11H,4-6,10,12H2,1-3H3,(H,17,19)
InChIKeyDHZMBJQKDXDODC-UHFFFAOYSA-N
XLogP2.22
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.22
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

[2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl] 3-(dimethylamino)benzoate
CID 9228812
[2-(2-methoxyethylamino)-2-oxoethyl] 3-(dimethylamino)benzoate
CID 2518580
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3-(dimethylamino)benzoate
CID 7778581
[2-oxo-2-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 3-(dimethylamino)benzoate
CID 9228838
[2-(benzylamino)-2-oxoethyl] 3-(dimethylamino)benzoate
CID 2350078
[2-(ethoxycarbonylamino)-2-oxoethyl] 3-(dimethylamino)benzoate
CID 2518674
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 3-(dimethylamino)benzoate
CID 2518969
aluminum;3-(dimethylamino)benzoic acid;4-(dodecylamino)-4-oxobutanoic acid;trihydroxide
CID 19855174
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 3-(dimethylamino)benzoate
CID 7260858
[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 3-(dimethylamino)benzoate
CID 7594646
phenacyl 3-(dimethylamino)benzoate
CID 624872
[2-(3,5-dichloroanilino)-2-oxoethyl] 3-(dimethylamino)benzoate
CID 7261040

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(pentylamino)ethyl] 3-(dimethylamino)benzoate?
The IUPAC name of [2-oxo-2-(pentylamino)ethyl] 3-(dimethylamino)benzoate (CID 9228871) is [2-oxo-2-(pentylamino)ethyl] 3-(dimethylamino)benzoate.
What is the SMILES notation for [2-oxo-2-(pentylamino)ethyl] 3-(dimethylamino)benzoate?
The canonical SMILES for [2-oxo-2-(pentylamino)ethyl] 3-(dimethylamino)benzoate is CCCCCNC(=O)COC(=O)c1cccc(N(C)C)c1.
What is the InChIKey of [2-oxo-2-(pentylamino)ethyl] 3-(dimethylamino)benzoate?
The InChIKey is DHZMBJQKDXDODC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-4-5-6-10-17-15(19)12-21-16(20)13-8-7-9-14(11-13)18(2)3/h7-9,11H,4-6,10,12H2,1-3H3,(H,17,19).
What are the key properties of [2-oxo-2-(pentylamino)ethyl] 3-(dimethylamino)benzoate?
[2-oxo-2-(pentylamino)ethyl] 3-(dimethylamino)benzoate has a molecular weight of 292.38 g/mol, XLogP of 2.22, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(pentylamino)ethyl] 3-(dimethylamino)benzoate is sourced from PubChem (CID 9228871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).