methyl 4-[[2-(azepan-1-yl)-2-oxoethyl]amino]benzoate

C16H22N2O3 — CID 2374244

IUPACmethyl 4-[[2-(azepan-1-yl)-2-oxoethyl]amino]benzoate
SMILESCOC(=O)c1ccc(NCC(=O)N2CCCCCC2)cc1
InChIInChI=1S/C16H22N2O3/c1-21-16(20)13-6-8-14(9-7-13)17-12-15(19)18-10-4-2-3-5-11-18/h6-9,17H,2-5,10-12H2,1H3
InChIKeyGBZMCUZEGJNPFZ-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.29
Rot. Bonds4

About methyl 4-[[2-(azepan-1-yl)-2-oxoethyl]amino]benzoate

methyl 4-[[2-(azepan-1-yl)-2-oxoethyl]amino]benzoate (PubChem CID 2374244) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is methyl 4-[[2-(azepan-1-yl)-2-oxoethyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(azepan-1-yl)-2-oxoethyl]amino]benzoate
PubChem CID2374244
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Namemethyl 4-[[2-(azepan-1-yl)-2-oxoethyl]amino]benzoate
SMILESCOC(=O)c1ccc(NCC(=O)N2CCCCCC2)cc1
InChIInChI=1S/C16H22N2O3/c1-21-16(20)13-6-8-14(9-7-13)17-12-15(19)18-10-4-2-3-5-11-18/h6-9,17H,2-5,10-12H2,1H3
InChIKeyGBZMCUZEGJNPFZ-UHFFFAOYSA-N
XLogP2.29
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(azepan-1-yl)-2-oxoethyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-(azepan-1-yl)-2-oxoethyl]amino]benzoate (CID 2374244) is methyl 4-[[2-(azepan-1-yl)-2-oxoethyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-(azepan-1-yl)-2-oxoethyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-(azepan-1-yl)-2-oxoethyl]amino]benzoate is COC(=O)c1ccc(NCC(=O)N2CCCCCC2)cc1.
What is the InChIKey of methyl 4-[[2-(azepan-1-yl)-2-oxoethyl]amino]benzoate?
The InChIKey is GBZMCUZEGJNPFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-21-16(20)13-6-8-14(9-7-13)17-12-15(19)18-10-4-2-3-5-11-18/h6-9,17H,2-5,10-12H2,1H3.
What are the key properties of methyl 4-[[2-(azepan-1-yl)-2-oxoethyl]amino]benzoate?
methyl 4-[[2-(azepan-1-yl)-2-oxoethyl]amino]benzoate has a molecular weight of 290.36 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(azepan-1-yl)-2-oxoethyl]amino]benzoate is sourced from PubChem (CID 2374244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).