ethyl 2-[[4-(azepan-1-ylmethyl)piperidine-1-carbonyl]amino]acetate

C17H31N3O3 — CID 20907601

IUPACethyl 2-[[4-(azepan-1-ylmethyl)piperidine-1-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)N1CCC(CN2CCCCCC2)CC1
InChIInChI=1S/C17H31N3O3/c1-2-23-16(21)13-18-17(22)20-11-7-15(8-12-20)14-19-9-5-3-4-6-10-19/h15H,2-14H2,1H3,(H,18,22)
InChIKeyKPLUKNRJNNETFI-UHFFFAOYSA-N
MW325.45 g/mol
LogP1.85
Rot. Bonds5

About ethyl 2-[[4-(azepan-1-ylmethyl)piperidine-1-carbonyl]amino]acetate

ethyl 2-[[4-(azepan-1-ylmethyl)piperidine-1-carbonyl]amino]acetate (PubChem CID 20907601) has the molecular formula C17H31N3O3 and a molecular weight of 325.45 g/mol. Its IUPAC name is ethyl 2-[[4-(azepan-1-ylmethyl)piperidine-1-carbonyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[4-(azepan-1-ylmethyl)piperidine-1-carbonyl]amino]acetate
PubChem CID20907601
Molecular FormulaC17H31N3O3
Molecular Weight325.45 g/mol
Exact Mass325.24
IUPAC Nameethyl 2-[[4-(azepan-1-ylmethyl)piperidine-1-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)N1CCC(CN2CCCCCC2)CC1
InChIInChI=1S/C17H31N3O3/c1-2-23-16(21)13-18-17(22)20-11-7-15(8-12-20)14-19-9-5-3-4-6-10-19/h15H,2-14H2,1H3,(H,18,22)
InChIKeyKPLUKNRJNNETFI-UHFFFAOYSA-N
XLogP1.85
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[[4-(azepan-1-ylmethyl)piperidine-1-carbonyl]amino]acetate 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 ethyl 2-[[4-(azepan-1-ylmethyl)piperidine-1-carbonyl]amino]acetate?
The IUPAC name of ethyl 2-[[4-(azepan-1-ylmethyl)piperidine-1-carbonyl]amino]acetate (CID 20907601) is ethyl 2-[[4-(azepan-1-ylmethyl)piperidine-1-carbonyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[4-(azepan-1-ylmethyl)piperidine-1-carbonyl]amino]acetate?
The canonical SMILES for ethyl 2-[[4-(azepan-1-ylmethyl)piperidine-1-carbonyl]amino]acetate is CCOC(=O)CNC(=O)N1CCC(CN2CCCCCC2)CC1.
What is the InChIKey of ethyl 2-[[4-(azepan-1-ylmethyl)piperidine-1-carbonyl]amino]acetate?
The InChIKey is KPLUKNRJNNETFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3O3/c1-2-23-16(21)13-18-17(22)20-11-7-15(8-12-20)14-19-9-5-3-4-6-10-19/h15H,2-14H2,1H3,(H,18,22).
What are the key properties of ethyl 2-[[4-(azepan-1-ylmethyl)piperidine-1-carbonyl]amino]acetate?
ethyl 2-[[4-(azepan-1-ylmethyl)piperidine-1-carbonyl]amino]acetate has a molecular weight of 325.45 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(azepan-1-ylmethyl)piperidine-1-carbonyl]amino]acetate is sourced from PubChem (CID 20907601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).