ethyl 4-[4-(2-ethyl-3-pyridinyl)piperidin-1-yl]azepane-1-carboxylate

C21H33N3O2 — CID 78318315

IUPACethyl 4-[4-(2-ethyl-3-pyridinyl)piperidin-1-yl]azepane-1-carboxylate
SMILESCCOC(=O)N1CCCC(N2CCC(c3cccnc3CC)CC2)CC1
InChIInChI=1S/C21H33N3O2/c1-3-20-19(8-5-12-22-20)17-9-14-23(15-10-17)18-7-6-13-24(16-11-18)21(25)26-4-2/h5,8,12,17-18H,3-4,6-7,9-11,13-16H2,1-2H3
InChIKeyMHDPIUCCXWGUEJ-UHFFFAOYSA-N
MW359.51 g/mol
LogP3.83
Rot. Bonds4

About ethyl 4-[4-(2-ethyl-3-pyridinyl)piperidin-1-yl]azepane-1-carboxylate

ethyl 4-[4-(2-ethyl-3-pyridinyl)piperidin-1-yl]azepane-1-carboxylate (PubChem CID 78318315) has the molecular formula C21H33N3O2 and a molecular weight of 359.51 g/mol. Its IUPAC name is ethyl 4-[4-(2-ethyl-3-pyridinyl)piperidin-1-yl]azepane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(2-ethyl-3-pyridinyl)piperidin-1-yl]azepane-1-carboxylate
PubChem CID78318315
Molecular FormulaC21H33N3O2
Molecular Weight359.51 g/mol
Exact Mass359.26
IUPAC Nameethyl 4-[4-(2-ethyl-3-pyridinyl)piperidin-1-yl]azepane-1-carboxylate
SMILESCCOC(=O)N1CCCC(N2CCC(c3cccnc3CC)CC2)CC1
InChIInChI=1S/C21H33N3O2/c1-3-20-19(8-5-12-22-20)17-9-14-23(15-10-17)18-7-6-13-24(16-11-18)21(25)26-4-2/h5,8,12,17-18H,3-4,6-7,9-11,13-16H2,1-2H3
InChIKeyMHDPIUCCXWGUEJ-UHFFFAOYSA-N
XLogP3.83
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.51
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(2-ethyl-3-pyridinyl)piperidin-1-yl]azepane-1-carboxylate?
The IUPAC name of ethyl 4-[4-(2-ethyl-3-pyridinyl)piperidin-1-yl]azepane-1-carboxylate (CID 78318315) is ethyl 4-[4-(2-ethyl-3-pyridinyl)piperidin-1-yl]azepane-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-(2-ethyl-3-pyridinyl)piperidin-1-yl]azepane-1-carboxylate?
The canonical SMILES for ethyl 4-[4-(2-ethyl-3-pyridinyl)piperidin-1-yl]azepane-1-carboxylate is CCOC(=O)N1CCCC(N2CCC(c3cccnc3CC)CC2)CC1.
What is the InChIKey of ethyl 4-[4-(2-ethyl-3-pyridinyl)piperidin-1-yl]azepane-1-carboxylate?
The InChIKey is MHDPIUCCXWGUEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O2/c1-3-20-19(8-5-12-22-20)17-9-14-23(15-10-17)18-7-6-13-24(16-11-18)21(25)26-4-2/h5,8,12,17-18H,3-4,6-7,9-11,13-16H2,1-2H3.
What are the key properties of ethyl 4-[4-(2-ethyl-3-pyridinyl)piperidin-1-yl]azepane-1-carboxylate?
ethyl 4-[4-(2-ethyl-3-pyridinyl)piperidin-1-yl]azepane-1-carboxylate has a molecular weight of 359.51 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(2-ethyl-3-pyridinyl)piperidin-1-yl]azepane-1-carboxylate is sourced from PubChem (CID 78318315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).