ethyl 4-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]piperazine-1-carboxylate

C17H28N2O2 — CID 2845887

IUPACethyl 4-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]piperazine-1-carboxylate
SMILESC=C(C)C1CC=C(CN2CCN(C(=O)OCC)CC2)CC1
InChIInChI=1S/C17H28N2O2/c1-4-21-17(20)19-11-9-18(10-12-19)13-15-5-7-16(8-6-15)14(2)3/h5,16H,2,4,6-13H2,1,3H3
InChIKeyHGMMUFITYWJCBH-UHFFFAOYSA-N
MW292.42 g/mol
LogP3.06
Rot. Bonds4

About ethyl 4-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]piperazine-1-carboxylate

ethyl 4-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]piperazine-1-carboxylate (PubChem CID 2845887) has the molecular formula C17H28N2O2 and a molecular weight of 292.42 g/mol. Its IUPAC name is ethyl 4-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]piperazine-1-carboxylate
PubChem CID2845887
Molecular FormulaC17H28N2O2
Molecular Weight292.42 g/mol
Exact Mass292.22
IUPAC Nameethyl 4-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]piperazine-1-carboxylate
SMILESC=C(C)C1CC=C(CN2CCN(C(=O)OCC)CC2)CC1
InChIInChI=1S/C17H28N2O2/c1-4-21-17(20)19-11-9-18(10-12-19)13-15-5-7-16(8-6-15)14(2)3/h5,16H,2,4,6-13H2,1,3H3
InChIKeyHGMMUFITYWJCBH-UHFFFAOYSA-N
XLogP3.06
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]piperazine-1-carboxylate (CID 2845887) is ethyl 4-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]piperazine-1-carboxylate is C=C(C)C1CC=C(CN2CCN(C(=O)OCC)CC2)CC1.
What is the InChIKey of ethyl 4-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]piperazine-1-carboxylate?
The InChIKey is HGMMUFITYWJCBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O2/c1-4-21-17(20)19-11-9-18(10-12-19)13-15-5-7-16(8-6-15)14(2)3/h5,16H,2,4,6-13H2,1,3H3.
What are the key properties of ethyl 4-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]piperazine-1-carboxylate?
ethyl 4-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]piperazine-1-carboxylate has a molecular weight of 292.42 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 2845887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).