ethyl 4-[4-(1-methylimidazol-2-yl)piperidin-1-yl]piperidine-1-carboxylate

C17H28N4O2 — CID 78318680

IUPACethyl 4-[4-(1-methylimidazol-2-yl)piperidin-1-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2CCC(c3nccn3C)CC2)CC1
InChIInChI=1S/C17H28N4O2/c1-3-23-17(22)21-11-6-15(7-12-21)20-9-4-14(5-10-20)16-18-8-13-19(16)2/h8,13-15H,3-7,9-12H2,1-2H3
InChIKeyWNWACNMKTQFVQH-UHFFFAOYSA-N
MW320.44 g/mol
LogP2.22
Rot. Bonds3

About ethyl 4-[4-(1-methylimidazol-2-yl)piperidin-1-yl]piperidine-1-carboxylate

ethyl 4-[4-(1-methylimidazol-2-yl)piperidin-1-yl]piperidine-1-carboxylate (PubChem CID 78318680) has the molecular formula C17H28N4O2 and a molecular weight of 320.44 g/mol. Its IUPAC name is ethyl 4-[4-(1-methylimidazol-2-yl)piperidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(1-methylimidazol-2-yl)piperidin-1-yl]piperidine-1-carboxylate
PubChem CID78318680
Molecular FormulaC17H28N4O2
Molecular Weight320.44 g/mol
Exact Mass320.22
IUPAC Nameethyl 4-[4-(1-methylimidazol-2-yl)piperidin-1-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2CCC(c3nccn3C)CC2)CC1
InChIInChI=1S/C17H28N4O2/c1-3-23-17(22)21-11-6-15(7-12-21)20-9-4-14(5-10-20)16-18-8-13-19(16)2/h8,13-15H,3-7,9-12H2,1-2H3
InChIKeyWNWACNMKTQFVQH-UHFFFAOYSA-N
XLogP2.22
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(1-methylimidazol-2-yl)piperidin-1-yl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[4-(1-methylimidazol-2-yl)piperidin-1-yl]piperidine-1-carboxylate (CID 78318680) is ethyl 4-[4-(1-methylimidazol-2-yl)piperidin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-(1-methylimidazol-2-yl)piperidin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-(1-methylimidazol-2-yl)piperidin-1-yl]piperidine-1-carboxylate is CCOC(=O)N1CCC(N2CCC(c3nccn3C)CC2)CC1.
What is the InChIKey of ethyl 4-[4-(1-methylimidazol-2-yl)piperidin-1-yl]piperidine-1-carboxylate?
The InChIKey is WNWACNMKTQFVQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O2/c1-3-23-17(22)21-11-6-15(7-12-21)20-9-4-14(5-10-20)16-18-8-13-19(16)2/h8,13-15H,3-7,9-12H2,1-2H3.
What are the key properties of ethyl 4-[4-(1-methylimidazol-2-yl)piperidin-1-yl]piperidine-1-carboxylate?
ethyl 4-[4-(1-methylimidazol-2-yl)piperidin-1-yl]piperidine-1-carboxylate has a molecular weight of 320.44 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(1-methylimidazol-2-yl)piperidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 78318680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).