[2-(cycloheptylamino)-2-oxoethyl] 4-(dimethylamino)benzoate

C18H26N2O3 — CID 2370496

IUPAC[2-(cycloheptylamino)-2-oxoethyl] 4-(dimethylamino)benzoate
SMILESCN(C)c1ccc(C(=O)OCC(=O)NC2CCCCCC2)cc1
InChIInChI=1S/C18H26N2O3/c1-20(2)16-11-9-14(10-12-16)18(22)23-13-17(21)19-15-7-5-3-4-6-8-15/h9-12,15H,3-8,13H2,1-2H3,(H,19,21)
InChIKeyVLJKAQPMZUVCPF-UHFFFAOYSA-N
MW318.42 g/mol
LogP2.75
Rot. Bonds5

About [2-(cycloheptylamino)-2-oxoethyl] 4-(dimethylamino)benzoate

[2-(cycloheptylamino)-2-oxoethyl] 4-(dimethylamino)benzoate (PubChem CID 2370496) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is [2-(cycloheptylamino)-2-oxoethyl] 4-(dimethylamino)benzoate.

Molecular Properties

Compound Name[2-(cycloheptylamino)-2-oxoethyl] 4-(dimethylamino)benzoate
PubChem CID2370496
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Name[2-(cycloheptylamino)-2-oxoethyl] 4-(dimethylamino)benzoate
SMILESCN(C)c1ccc(C(=O)OCC(=O)NC2CCCCCC2)cc1
InChIInChI=1S/C18H26N2O3/c1-20(2)16-11-9-14(10-12-16)18(22)23-13-17(21)19-15-7-5-3-4-6-8-15/h9-12,15H,3-8,13H2,1-2H3,(H,19,21)
InChIKeyVLJKAQPMZUVCPF-UHFFFAOYSA-N
XLogP2.75
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-(cycloheptylamino)-2-oxoethyl] 4-(dimethylamino)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(cycloheptylamino)-2-oxoethyl] 4-(dimethylamino)benzoate?
The IUPAC name of [2-(cycloheptylamino)-2-oxoethyl] 4-(dimethylamino)benzoate (CID 2370496) is [2-(cycloheptylamino)-2-oxoethyl] 4-(dimethylamino)benzoate.
What is the SMILES notation for [2-(cycloheptylamino)-2-oxoethyl] 4-(dimethylamino)benzoate?
The canonical SMILES for [2-(cycloheptylamino)-2-oxoethyl] 4-(dimethylamino)benzoate is CN(C)c1ccc(C(=O)OCC(=O)NC2CCCCCC2)cc1.
What is the InChIKey of [2-(cycloheptylamino)-2-oxoethyl] 4-(dimethylamino)benzoate?
The InChIKey is VLJKAQPMZUVCPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-20(2)16-11-9-14(10-12-16)18(22)23-13-17(21)19-15-7-5-3-4-6-8-15/h9-12,15H,3-8,13H2,1-2H3,(H,19,21).
What are the key properties of [2-(cycloheptylamino)-2-oxoethyl] 4-(dimethylamino)benzoate?
[2-(cycloheptylamino)-2-oxoethyl] 4-(dimethylamino)benzoate has a molecular weight of 318.42 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cycloheptylamino)-2-oxoethyl] 4-(dimethylamino)benzoate is sourced from PubChem (CID 2370496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).