ethyl N-[2-(1,4-diazepan-1-yl)acetyl]carbamate

C10H19N3O3 — CID 43162532

IUPACethyl N-[2-(1,4-diazepan-1-yl)acetyl]carbamate
SMILESCCOC(=O)NC(=O)CN1CCCNCC1
InChIInChI=1S/C10H19N3O3/c1-2-16-10(15)12-9(14)8-13-6-3-4-11-5-7-13/h11H,2-8H2,1H3,(H,12,14,15)
InChIKeyXXUYJGIITOPQJB-UHFFFAOYSA-N
MW229.28 g/mol
LogP-0.45
Rot. Bonds3

About ethyl N-[2-(1,4-diazepan-1-yl)acetyl]carbamate

ethyl N-[2-(1,4-diazepan-1-yl)acetyl]carbamate (PubChem CID 43162532) has the molecular formula C10H19N3O3 and a molecular weight of 229.28 g/mol. Its IUPAC name is ethyl N-[2-(1,4-diazepan-1-yl)acetyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-(1,4-diazepan-1-yl)acetyl]carbamate
PubChem CID43162532
Molecular FormulaC10H19N3O3
Molecular Weight229.28 g/mol
Exact Mass229.14
IUPAC Nameethyl N-[2-(1,4-diazepan-1-yl)acetyl]carbamate
SMILESCCOC(=O)NC(=O)CN1CCCNCC1
InChIInChI=1S/C10H19N3O3/c1-2-16-10(15)12-9(14)8-13-6-3-4-11-5-7-13/h11H,2-8H2,1H3,(H,12,14,15)
InChIKeyXXUYJGIITOPQJB-UHFFFAOYSA-N
XLogP-0.45
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 5-0.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl N-[2-(1,4-diazepan-1-yl)acetyl]carbamate 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 N-[2-(1,4-diazepan-1-yl)acetyl]carbamate?
The IUPAC name of ethyl N-[2-(1,4-diazepan-1-yl)acetyl]carbamate (CID 43162532) is ethyl N-[2-(1,4-diazepan-1-yl)acetyl]carbamate.
What is the SMILES notation for ethyl N-[2-(1,4-diazepan-1-yl)acetyl]carbamate?
The canonical SMILES for ethyl N-[2-(1,4-diazepan-1-yl)acetyl]carbamate is CCOC(=O)NC(=O)CN1CCCNCC1.
What is the InChIKey of ethyl N-[2-(1,4-diazepan-1-yl)acetyl]carbamate?
The InChIKey is XXUYJGIITOPQJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3O3/c1-2-16-10(15)12-9(14)8-13-6-3-4-11-5-7-13/h11H,2-8H2,1H3,(H,12,14,15).
What are the key properties of ethyl N-[2-(1,4-diazepan-1-yl)acetyl]carbamate?
ethyl N-[2-(1,4-diazepan-1-yl)acetyl]carbamate has a molecular weight of 229.28 g/mol, XLogP of -0.45, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-(1,4-diazepan-1-yl)acetyl]carbamate is sourced from PubChem (CID 43162532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).