[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 3,4-dimethylbenzoate

C21H25NO3 — CID 3620055

IUPAC[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 3,4-dimethylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)N(Cc2ccccc2)C(C)C)cc1C
InChIInChI=1S/C21H25NO3/c1-15(2)22(13-18-8-6-5-7-9-18)20(23)14-25-21(24)19-11-10-16(3)17(4)12-19/h5-12,15H,13-14H2,1-4H3
InChIKeyRBQTZRALVMAJMM-UHFFFAOYSA-N
MW339.44 g/mol
LogP3.90
Rot. Bonds6

About [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 3,4-dimethylbenzoate

[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 3,4-dimethylbenzoate (PubChem CID 3620055) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 3,4-dimethylbenzoate.

Molecular Properties

Compound Name[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 3,4-dimethylbenzoate
PubChem CID3620055
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Name[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 3,4-dimethylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)N(Cc2ccccc2)C(C)C)cc1C
InChIInChI=1S/C21H25NO3/c1-15(2)22(13-18-8-6-5-7-9-18)20(23)14-25-21(24)19-11-10-16(3)17(4)12-19/h5-12,15H,13-14H2,1-4H3
InChIKeyRBQTZRALVMAJMM-UHFFFAOYSA-N
XLogP3.90
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 3,4-dimethylbenzoate?
The IUPAC name of [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 3,4-dimethylbenzoate (CID 3620055) is [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 3,4-dimethylbenzoate.
What is the SMILES notation for [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 3,4-dimethylbenzoate?
The canonical SMILES for [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 3,4-dimethylbenzoate is Cc1ccc(C(=O)OCC(=O)N(Cc2ccccc2)C(C)C)cc1C.
What is the InChIKey of [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 3,4-dimethylbenzoate?
The InChIKey is RBQTZRALVMAJMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3/c1-15(2)22(13-18-8-6-5-7-9-18)20(23)14-25-21(24)19-11-10-16(3)17(4)12-19/h5-12,15H,13-14H2,1-4H3.
What are the key properties of [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 3,4-dimethylbenzoate?
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 3,4-dimethylbenzoate has a molecular weight of 339.44 g/mol, XLogP of 3.90, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 3,4-dimethylbenzoate is sourced from PubChem (CID 3620055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).