ethyl 4-(1H-imidazol-5-ylmethyl)piperazine-2-carboxylate

C11H18N4O2 — CID 20641690

IUPACethyl 4-(1H-imidazol-5-ylmethyl)piperazine-2-carboxylate
SMILESCCOC(=O)C1CN(Cc2cnc[nH]2)CCN1
InChIInChI=1S/C11H18N4O2/c1-2-17-11(16)10-7-15(4-3-13-10)6-9-5-12-8-14-9/h5,8,10,13H,2-4,6-7H2,1H3,(H,12,14)
InChIKeyYTOBORCMRVDAFB-UHFFFAOYSA-N
MW238.29 g/mol
LogP-0.25
Rot. Bonds4

About ethyl 4-(1H-imidazol-5-ylmethyl)piperazine-2-carboxylate

ethyl 4-(1H-imidazol-5-ylmethyl)piperazine-2-carboxylate (PubChem CID 20641690) has the molecular formula C11H18N4O2 and a molecular weight of 238.29 g/mol. Its IUPAC name is ethyl 4-(1H-imidazol-5-ylmethyl)piperazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(1H-imidazol-5-ylmethyl)piperazine-2-carboxylate
PubChem CID20641690
Molecular FormulaC11H18N4O2
Molecular Weight238.29 g/mol
Exact Mass238.14
IUPAC Nameethyl 4-(1H-imidazol-5-ylmethyl)piperazine-2-carboxylate
SMILESCCOC(=O)C1CN(Cc2cnc[nH]2)CCN1
InChIInChI=1S/C11H18N4O2/c1-2-17-11(16)10-7-15(4-3-13-10)6-9-5-12-8-14-9/h5,8,10,13H,2-4,6-7H2,1H3,(H,12,14)
InChIKeyYTOBORCMRVDAFB-UHFFFAOYSA-N
XLogP-0.25
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 5-0.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1H-imidazol-5-ylmethyl)piperazine-2-carboxylate?
The IUPAC name of ethyl 4-(1H-imidazol-5-ylmethyl)piperazine-2-carboxylate (CID 20641690) is ethyl 4-(1H-imidazol-5-ylmethyl)piperazine-2-carboxylate.
What is the SMILES notation for ethyl 4-(1H-imidazol-5-ylmethyl)piperazine-2-carboxylate?
The canonical SMILES for ethyl 4-(1H-imidazol-5-ylmethyl)piperazine-2-carboxylate is CCOC(=O)C1CN(Cc2cnc[nH]2)CCN1.
What is the InChIKey of ethyl 4-(1H-imidazol-5-ylmethyl)piperazine-2-carboxylate?
The InChIKey is YTOBORCMRVDAFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O2/c1-2-17-11(16)10-7-15(4-3-13-10)6-9-5-12-8-14-9/h5,8,10,13H,2-4,6-7H2,1H3,(H,12,14).
What are the key properties of ethyl 4-(1H-imidazol-5-ylmethyl)piperazine-2-carboxylate?
ethyl 4-(1H-imidazol-5-ylmethyl)piperazine-2-carboxylate has a molecular weight of 238.29 g/mol, XLogP of -0.25, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1H-imidazol-5-ylmethyl)piperazine-2-carboxylate is sourced from PubChem (CID 20641690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).