ethyl N-(4-ethoxybutylidene)carbamate

C9H17NO3 — CID 76540859

IUPACethyl N-(4-ethoxybutylidene)carbamate
SMILESCCOCCCC=NC(=O)OCC
InChIInChI=1S/C9H17NO3/c1-3-12-8-6-5-7-10-9(11)13-4-2/h7H,3-6,8H2,1-2H3
InChIKeySZIOURCTOFLAMS-UHFFFAOYSA-N
MW187.24 g/mol
LogP2.03
Rot. Bonds6

About ethyl N-(4-ethoxybutylidene)carbamate

ethyl N-(4-ethoxybutylidene)carbamate (PubChem CID 76540859) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is ethyl N-(4-ethoxybutylidene)carbamate.

Molecular Properties

Compound Nameethyl N-(4-ethoxybutylidene)carbamate
PubChem CID76540859
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Nameethyl N-(4-ethoxybutylidene)carbamate
SMILESCCOCCCC=NC(=O)OCC
InChIInChI=1S/C9H17NO3/c1-3-12-8-6-5-7-10-9(11)13-4-2/h7H,3-6,8H2,1-2H3
InChIKeySZIOURCTOFLAMS-UHFFFAOYSA-N
XLogP2.03
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze ethyl N-(4-ethoxybutylidene)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-(4-ethoxybutylidene)carbamate?
The IUPAC name of ethyl N-(4-ethoxybutylidene)carbamate (CID 76540859) is ethyl N-(4-ethoxybutylidene)carbamate.
What is the SMILES notation for ethyl N-(4-ethoxybutylidene)carbamate?
The canonical SMILES for ethyl N-(4-ethoxybutylidene)carbamate is CCOCCCC=NC(=O)OCC.
What is the InChIKey of ethyl N-(4-ethoxybutylidene)carbamate?
The InChIKey is SZIOURCTOFLAMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3/c1-3-12-8-6-5-7-10-9(11)13-4-2/h7H,3-6,8H2,1-2H3.
What are the key properties of ethyl N-(4-ethoxybutylidene)carbamate?
ethyl N-(4-ethoxybutylidene)carbamate has a molecular weight of 187.24 g/mol, XLogP of 2.03, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(4-ethoxybutylidene)carbamate is sourced from PubChem (CID 76540859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).