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

C21H33N3O3 — CID 78318203

IUPACethyl 4-[4-(2-ethoxy-3-pyridinyl)piperidin-1-yl]azepane-1-carboxylate
SMILESCCOC(=O)N1CCCC(N2CCC(c3cccnc3OCC)CC2)CC1
InChIInChI=1S/C21H33N3O3/c1-3-26-20-19(8-5-12-22-20)17-9-14-23(15-10-17)18-7-6-13-24(16-11-18)21(25)27-4-2/h5,8,12,17-18H,3-4,6-7,9-11,13-16H2,1-2H3
InChIKeyGBMGIFPDUNUBSW-UHFFFAOYSA-N
MW375.51 g/mol
LogP3.67
Rot. Bonds5

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

ethyl 4-[4-(2-ethoxy-3-pyridinyl)piperidin-1-yl]azepane-1-carboxylate (PubChem CID 78318203) has the molecular formula C21H33N3O3 and a molecular weight of 375.51 g/mol. Its IUPAC name is ethyl 4-[4-(2-ethoxy-3-pyridinyl)piperidin-1-yl]azepane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(2-ethoxy-3-pyridinyl)piperidin-1-yl]azepane-1-carboxylate
PubChem CID78318203
Molecular FormulaC21H33N3O3
Molecular Weight375.51 g/mol
Exact Mass375.25
IUPAC Nameethyl 4-[4-(2-ethoxy-3-pyridinyl)piperidin-1-yl]azepane-1-carboxylate
SMILESCCOC(=O)N1CCCC(N2CCC(c3cccnc3OCC)CC2)CC1
InChIInChI=1S/C21H33N3O3/c1-3-26-20-19(8-5-12-22-20)17-9-14-23(15-10-17)18-7-6-13-24(16-11-18)21(25)27-4-2/h5,8,12,17-18H,3-4,6-7,9-11,13-16H2,1-2H3
InChIKeyGBMGIFPDUNUBSW-UHFFFAOYSA-N
XLogP3.67
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.51
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(2-ethoxy-3-pyridinyl)piperidin-1-yl]azepane-1-carboxylate?
The IUPAC name of ethyl 4-[4-(2-ethoxy-3-pyridinyl)piperidin-1-yl]azepane-1-carboxylate (CID 78318203) is ethyl 4-[4-(2-ethoxy-3-pyridinyl)piperidin-1-yl]azepane-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-(2-ethoxy-3-pyridinyl)piperidin-1-yl]azepane-1-carboxylate?
The canonical SMILES for ethyl 4-[4-(2-ethoxy-3-pyridinyl)piperidin-1-yl]azepane-1-carboxylate is CCOC(=O)N1CCCC(N2CCC(c3cccnc3OCC)CC2)CC1.
What is the InChIKey of ethyl 4-[4-(2-ethoxy-3-pyridinyl)piperidin-1-yl]azepane-1-carboxylate?
The InChIKey is GBMGIFPDUNUBSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O3/c1-3-26-20-19(8-5-12-22-20)17-9-14-23(15-10-17)18-7-6-13-24(16-11-18)21(25)27-4-2/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-ethoxy-3-pyridinyl)piperidin-1-yl]azepane-1-carboxylate?
ethyl 4-[4-(2-ethoxy-3-pyridinyl)piperidin-1-yl]azepane-1-carboxylate has a molecular weight of 375.51 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(2-ethoxy-3-pyridinyl)piperidin-1-yl]azepane-1-carboxylate is sourced from PubChem (CID 78318203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).