ethyl 4-[4-(2-ethoxy-5-methyl-3-pyridinyl)piperidin-1-yl]azepane-1-carboxylate

C22H35N3O3 — CID 78319056

IUPACethyl 4-[4-(2-ethoxy-5-methyl-3-pyridinyl)piperidin-1-yl]azepane-1-carboxylate
SMILESCCOC(=O)N1CCCC(N2CCC(c3cc(C)cnc3OCC)CC2)CC1
InChIInChI=1S/C22H35N3O3/c1-4-27-21-20(15-17(3)16-23-21)18-8-12-24(13-9-18)19-7-6-11-25(14-10-19)22(26)28-5-2/h15-16,18-19H,4-14H2,1-3H3
InChIKeyDTYALHBUZXDDIY-UHFFFAOYSA-N
MW389.54 g/mol
LogP3.98
Rot. Bonds5

About ethyl 4-[4-(2-ethoxy-5-methyl-3-pyridinyl)piperidin-1-yl]azepane-1-carboxylate

ethyl 4-[4-(2-ethoxy-5-methyl-3-pyridinyl)piperidin-1-yl]azepane-1-carboxylate (PubChem CID 78319056) has the molecular formula C22H35N3O3 and a molecular weight of 389.54 g/mol. Its IUPAC name is ethyl 4-[4-(2-ethoxy-5-methyl-3-pyridinyl)piperidin-1-yl]azepane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(2-ethoxy-5-methyl-3-pyridinyl)piperidin-1-yl]azepane-1-carboxylate
PubChem CID78319056
Molecular FormulaC22H35N3O3
Molecular Weight389.54 g/mol
Exact Mass389.27
IUPAC Nameethyl 4-[4-(2-ethoxy-5-methyl-3-pyridinyl)piperidin-1-yl]azepane-1-carboxylate
SMILESCCOC(=O)N1CCCC(N2CCC(c3cc(C)cnc3OCC)CC2)CC1
InChIInChI=1S/C22H35N3O3/c1-4-27-21-20(15-17(3)16-23-21)18-8-12-24(13-9-18)19-7-6-11-25(14-10-19)22(26)28-5-2/h15-16,18-19H,4-14H2,1-3H3
InChIKeyDTYALHBUZXDDIY-UHFFFAOYSA-N
XLogP3.98
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 53.98
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-5-methyl-3-pyridinyl)piperidin-1-yl]azepane-1-carboxylate?
The IUPAC name of ethyl 4-[4-(2-ethoxy-5-methyl-3-pyridinyl)piperidin-1-yl]azepane-1-carboxylate (CID 78319056) is ethyl 4-[4-(2-ethoxy-5-methyl-3-pyridinyl)piperidin-1-yl]azepane-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-(2-ethoxy-5-methyl-3-pyridinyl)piperidin-1-yl]azepane-1-carboxylate?
The canonical SMILES for ethyl 4-[4-(2-ethoxy-5-methyl-3-pyridinyl)piperidin-1-yl]azepane-1-carboxylate is CCOC(=O)N1CCCC(N2CCC(c3cc(C)cnc3OCC)CC2)CC1.
What is the InChIKey of ethyl 4-[4-(2-ethoxy-5-methyl-3-pyridinyl)piperidin-1-yl]azepane-1-carboxylate?
The InChIKey is DTYALHBUZXDDIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O3/c1-4-27-21-20(15-17(3)16-23-21)18-8-12-24(13-9-18)19-7-6-11-25(14-10-19)22(26)28-5-2/h15-16,18-19H,4-14H2,1-3H3.
What are the key properties of ethyl 4-[4-(2-ethoxy-5-methyl-3-pyridinyl)piperidin-1-yl]azepane-1-carboxylate?
ethyl 4-[4-(2-ethoxy-5-methyl-3-pyridinyl)piperidin-1-yl]azepane-1-carboxylate has a molecular weight of 389.54 g/mol, XLogP of 3.98, 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-5-methyl-3-pyridinyl)piperidin-1-yl]azepane-1-carboxylate is sourced from PubChem (CID 78319056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).