[2-(benzylamino)-2-oxoethyl] 3-(dimethylamino)benzoate

C18H20N2O3 — CID 2350078

IUPAC[2-(benzylamino)-2-oxoethyl] 3-(dimethylamino)benzoate
SMILESCN(C)c1cccc(C(=O)OCC(=O)NCc2ccccc2)c1
InChIInChI=1S/C18H20N2O3/c1-20(2)16-10-6-9-15(11-16)18(22)23-13-17(21)19-12-14-7-4-3-5-8-14/h3-11H,12-13H2,1-2H3,(H,19,21)
InChIKeyKAAGISWVKIISLV-UHFFFAOYSA-N
MW312.37 g/mol
LogP2.23
Rot. Bonds6

About [2-(benzylamino)-2-oxoethyl] 3-(dimethylamino)benzoate

[2-(benzylamino)-2-oxoethyl] 3-(dimethylamino)benzoate (PubChem CID 2350078) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is [2-(benzylamino)-2-oxoethyl] 3-(dimethylamino)benzoate.

Molecular Properties

Compound Name[2-(benzylamino)-2-oxoethyl] 3-(dimethylamino)benzoate
PubChem CID2350078
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Name[2-(benzylamino)-2-oxoethyl] 3-(dimethylamino)benzoate
SMILESCN(C)c1cccc(C(=O)OCC(=O)NCc2ccccc2)c1
InChIInChI=1S/C18H20N2O3/c1-20(2)16-10-6-9-15(11-16)18(22)23-13-17(21)19-12-14-7-4-3-5-8-14/h3-11H,12-13H2,1-2H3,(H,19,21)
InChIKeyKAAGISWVKIISLV-UHFFFAOYSA-N
XLogP2.23
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 3-(dimethylamino)benzoate
CID 7260858
2-phenylethyl 3-(dimethylamino)benzoate
CID 68590788
[2-(2-methoxyethylamino)-2-oxoethyl] 3-(dimethylamino)benzoate
CID 2518580
phenacyl 3-(dimethylamino)benzoate
CID 624872
[2-oxo-2-(pentylamino)ethyl] 3-(dimethylamino)benzoate
CID 9228871
[2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl] 4-phenoxybenzoate
CID 9009322
[2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl] 3-(dimethylamino)benzoate
CID 9228812
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 3-(dimethylamino)benzoate
CID 2518969
[2-(ethoxycarbonylamino)-2-oxoethyl] 3-(dimethylamino)benzoate
CID 2518674
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] benzoate
CID 7514894
[2-(benzylamino)-2-oxoethyl] 3,4-dichlorobenzoate
CID 4803829
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] benzoate
CID 7514858

Frequently Asked Questions

What is the IUPAC name of [2-(benzylamino)-2-oxoethyl] 3-(dimethylamino)benzoate?
The IUPAC name of [2-(benzylamino)-2-oxoethyl] 3-(dimethylamino)benzoate (CID 2350078) is [2-(benzylamino)-2-oxoethyl] 3-(dimethylamino)benzoate.
What is the SMILES notation for [2-(benzylamino)-2-oxoethyl] 3-(dimethylamino)benzoate?
The canonical SMILES for [2-(benzylamino)-2-oxoethyl] 3-(dimethylamino)benzoate is CN(C)c1cccc(C(=O)OCC(=O)NCc2ccccc2)c1.
What is the InChIKey of [2-(benzylamino)-2-oxoethyl] 3-(dimethylamino)benzoate?
The InChIKey is KAAGISWVKIISLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3/c1-20(2)16-10-6-9-15(11-16)18(22)23-13-17(21)19-12-14-7-4-3-5-8-14/h3-11H,12-13H2,1-2H3,(H,19,21).
What are the key properties of [2-(benzylamino)-2-oxoethyl] 3-(dimethylamino)benzoate?
[2-(benzylamino)-2-oxoethyl] 3-(dimethylamino)benzoate has a molecular weight of 312.37 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzylamino)-2-oxoethyl] 3-(dimethylamino)benzoate is sourced from PubChem (CID 2350078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).