ethyl 4-[[3-(2-methylpropyl)imidazol-4-yl]methylamino]piperidine-1-carboxylate

C16H28N4O2 — CID 50970995

IUPACethyl 4-[[3-(2-methylpropyl)imidazol-4-yl]methylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NCc2cncn2CC(C)C)CC1
InChIInChI=1S/C16H28N4O2/c1-4-22-16(21)19-7-5-14(6-8-19)18-10-15-9-17-12-20(15)11-13(2)3/h9,12-14,18H,4-8,10-11H2,1-3H3
InChIKeyRSNOFPGRAOAESN-UHFFFAOYSA-N
MW308.43 g/mol
LogP2.25
Rot. Bonds6

About ethyl 4-[[3-(2-methylpropyl)imidazol-4-yl]methylamino]piperidine-1-carboxylate

ethyl 4-[[3-(2-methylpropyl)imidazol-4-yl]methylamino]piperidine-1-carboxylate (PubChem CID 50970995) has the molecular formula C16H28N4O2 and a molecular weight of 308.43 g/mol. Its IUPAC name is ethyl 4-[[3-(2-methylpropyl)imidazol-4-yl]methylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[3-(2-methylpropyl)imidazol-4-yl]methylamino]piperidine-1-carboxylate
PubChem CID50970995
Molecular FormulaC16H28N4O2
Molecular Weight308.43 g/mol
Exact Mass308.22
IUPAC Nameethyl 4-[[3-(2-methylpropyl)imidazol-4-yl]methylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NCc2cncn2CC(C)C)CC1
InChIInChI=1S/C16H28N4O2/c1-4-22-16(21)19-7-5-14(6-8-19)18-10-15-9-17-12-20(15)11-13(2)3/h9,12-14,18H,4-8,10-11H2,1-3H3
InChIKeyRSNOFPGRAOAESN-UHFFFAOYSA-N
XLogP2.25
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-(2-methylpropyl)imidazol-4-yl]methylamino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[3-(2-methylpropyl)imidazol-4-yl]methylamino]piperidine-1-carboxylate (CID 50970995) is ethyl 4-[[3-(2-methylpropyl)imidazol-4-yl]methylamino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[3-(2-methylpropyl)imidazol-4-yl]methylamino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[3-(2-methylpropyl)imidazol-4-yl]methylamino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NCc2cncn2CC(C)C)CC1.
What is the InChIKey of ethyl 4-[[3-(2-methylpropyl)imidazol-4-yl]methylamino]piperidine-1-carboxylate?
The InChIKey is RSNOFPGRAOAESN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O2/c1-4-22-16(21)19-7-5-14(6-8-19)18-10-15-9-17-12-20(15)11-13(2)3/h9,12-14,18H,4-8,10-11H2,1-3H3.
What are the key properties of ethyl 4-[[3-(2-methylpropyl)imidazol-4-yl]methylamino]piperidine-1-carboxylate?
ethyl 4-[[3-(2-methylpropyl)imidazol-4-yl]methylamino]piperidine-1-carboxylate has a molecular weight of 308.43 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-(2-methylpropyl)imidazol-4-yl]methylamino]piperidine-1-carboxylate is sourced from PubChem (CID 50970995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).