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

C17H24N2O3 — CID 2434365

IUPAC[2-(azepan-1-yl)-2-oxoethyl] 4-(dimethylamino)benzoate
SMILESCN(C)c1ccc(C(=O)OCC(=O)N2CCCCCC2)cc1
InChIInChI=1S/C17H24N2O3/c1-18(2)15-9-7-14(8-10-15)17(21)22-13-16(20)19-11-5-3-4-6-12-19/h7-10H,3-6,11-13H2,1-2H3
InChIKeyFMSPEDKPDWDUGJ-UHFFFAOYSA-N
MW304.39 g/mol
LogP2.31
Rot. Bonds4

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

[2-(azepan-1-yl)-2-oxoethyl] 4-(dimethylamino)benzoate (PubChem CID 2434365) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is [2-(azepan-1-yl)-2-oxoethyl] 4-(dimethylamino)benzoate.

Molecular Properties

Compound Name[2-(azepan-1-yl)-2-oxoethyl] 4-(dimethylamino)benzoate
PubChem CID2434365
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Name[2-(azepan-1-yl)-2-oxoethyl] 4-(dimethylamino)benzoate
SMILESCN(C)c1ccc(C(=O)OCC(=O)N2CCCCCC2)cc1
InChIInChI=1S/C17H24N2O3/c1-18(2)15-9-7-14(8-10-15)17(21)22-13-16(20)19-11-5-3-4-6-12-19/h7-10H,3-6,11-13H2,1-2H3
InChIKeyFMSPEDKPDWDUGJ-UHFFFAOYSA-N
XLogP2.31
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(azepan-1-yl)-2-oxoethyl] 4-(dimethylamino)benzoate?
The IUPAC name of [2-(azepan-1-yl)-2-oxoethyl] 4-(dimethylamino)benzoate (CID 2434365) is [2-(azepan-1-yl)-2-oxoethyl] 4-(dimethylamino)benzoate.
What is the SMILES notation for [2-(azepan-1-yl)-2-oxoethyl] 4-(dimethylamino)benzoate?
The canonical SMILES for [2-(azepan-1-yl)-2-oxoethyl] 4-(dimethylamino)benzoate is CN(C)c1ccc(C(=O)OCC(=O)N2CCCCCC2)cc1.
What is the InChIKey of [2-(azepan-1-yl)-2-oxoethyl] 4-(dimethylamino)benzoate?
The InChIKey is FMSPEDKPDWDUGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-18(2)15-9-7-14(8-10-15)17(21)22-13-16(20)19-11-5-3-4-6-12-19/h7-10H,3-6,11-13H2,1-2H3.
What are the key properties of [2-(azepan-1-yl)-2-oxoethyl] 4-(dimethylamino)benzoate?
[2-(azepan-1-yl)-2-oxoethyl] 4-(dimethylamino)benzoate has a molecular weight of 304.39 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(azepan-1-yl)-2-oxoethyl] 4-(dimethylamino)benzoate is sourced from PubChem (CID 2434365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).