ethyl (NE)-N-(piperazin-1-ylmethylidene)carbamate

C8H15N3O2 — CID 23400654

IUPACethyl (NE)-N-(piperazin-1-ylmethylidene)carbamate
SMILESCCOC(=O)/N=C/N1CCNCC1
InChIInChI=1S/C8H15N3O2/c1-2-13-8(12)10-7-11-5-3-9-4-6-11/h7,9H,2-6H2,1H3/b10-7+
InChIKeyOXBFPXSVXQJRRA-JXMROGBWSA-N
MW185.23 g/mol
LogP0.08
Rot. Bonds2

About ethyl (NE)-N-(piperazin-1-ylmethylidene)carbamate

ethyl (NE)-N-(piperazin-1-ylmethylidene)carbamate (PubChem CID 23400654) has the molecular formula C8H15N3O2 and a molecular weight of 185.23 g/mol. Its IUPAC name is ethyl (NE)-N-(piperazin-1-ylmethylidene)carbamate.

Molecular Properties

Compound Nameethyl (NE)-N-(piperazin-1-ylmethylidene)carbamate
PubChem CID23400654
Molecular FormulaC8H15N3O2
Molecular Weight185.23 g/mol
Exact Mass185.12
IUPAC Nameethyl (NE)-N-(piperazin-1-ylmethylidene)carbamate
SMILESCCOC(=O)/N=C/N1CCNCC1
InChIInChI=1S/C8H15N3O2/c1-2-13-8(12)10-7-11-5-3-9-4-6-11/h7,9H,2-6H2,1H3/b10-7+
InChIKeyOXBFPXSVXQJRRA-JXMROGBWSA-N
XLogP0.08
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.23
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (NE)-N-(piperazin-1-ylmethylidene)carbamate?
The IUPAC name of ethyl (NE)-N-(piperazin-1-ylmethylidene)carbamate (CID 23400654) is ethyl (NE)-N-(piperazin-1-ylmethylidene)carbamate.
What is the SMILES notation for ethyl (NE)-N-(piperazin-1-ylmethylidene)carbamate?
The canonical SMILES for ethyl (NE)-N-(piperazin-1-ylmethylidene)carbamate is CCOC(=O)/N=C/N1CCNCC1.
What is the InChIKey of ethyl (NE)-N-(piperazin-1-ylmethylidene)carbamate?
The InChIKey is OXBFPXSVXQJRRA-JXMROGBWSA-N. The full InChI is InChI=1S/C8H15N3O2/c1-2-13-8(12)10-7-11-5-3-9-4-6-11/h7,9H,2-6H2,1H3/b10-7+.
What are the key properties of ethyl (NE)-N-(piperazin-1-ylmethylidene)carbamate?
ethyl (NE)-N-(piperazin-1-ylmethylidene)carbamate has a molecular weight of 185.23 g/mol, XLogP of 0.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (NE)-N-(piperazin-1-ylmethylidene)carbamate is sourced from PubChem (CID 23400654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).