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

C19H32N4O2 — CID 78318742

IUPACethyl 4-[4-(1-ethylimidazol-2-yl)piperidin-1-yl]azepane-1-carboxylate
SMILESCCOC(=O)N1CCCC(N2CCC(c3nccn3CC)CC2)CC1
InChIInChI=1S/C19H32N4O2/c1-3-21-15-10-20-18(21)16-7-12-22(13-8-16)17-6-5-11-23(14-9-17)19(24)25-4-2/h10,15-17H,3-9,11-14H2,1-2H3
InChIKeyIHUGSLCFVAXQOF-UHFFFAOYSA-N
MW348.49 g/mol
LogP3.09
Rot. Bonds4

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

ethyl 4-[4-(1-ethylimidazol-2-yl)piperidin-1-yl]azepane-1-carboxylate (PubChem CID 78318742) has the molecular formula C19H32N4O2 and a molecular weight of 348.49 g/mol. Its IUPAC name is ethyl 4-[4-(1-ethylimidazol-2-yl)piperidin-1-yl]azepane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(1-ethylimidazol-2-yl)piperidin-1-yl]azepane-1-carboxylate
PubChem CID78318742
Molecular FormulaC19H32N4O2
Molecular Weight348.49 g/mol
Exact Mass348.25
IUPAC Nameethyl 4-[4-(1-ethylimidazol-2-yl)piperidin-1-yl]azepane-1-carboxylate
SMILESCCOC(=O)N1CCCC(N2CCC(c3nccn3CC)CC2)CC1
InChIInChI=1S/C19H32N4O2/c1-3-21-15-10-20-18(21)16-7-12-22(13-8-16)17-6-5-11-23(14-9-17)19(24)25-4-2/h10,15-17H,3-9,11-14H2,1-2H3
InChIKeyIHUGSLCFVAXQOF-UHFFFAOYSA-N
XLogP3.09
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 53.09
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-ethylimidazol-2-yl)piperidin-1-yl]azepane-1-carboxylate?
The IUPAC name of ethyl 4-[4-(1-ethylimidazol-2-yl)piperidin-1-yl]azepane-1-carboxylate (CID 78318742) is ethyl 4-[4-(1-ethylimidazol-2-yl)piperidin-1-yl]azepane-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-(1-ethylimidazol-2-yl)piperidin-1-yl]azepane-1-carboxylate?
The canonical SMILES for ethyl 4-[4-(1-ethylimidazol-2-yl)piperidin-1-yl]azepane-1-carboxylate is CCOC(=O)N1CCCC(N2CCC(c3nccn3CC)CC2)CC1.
What is the InChIKey of ethyl 4-[4-(1-ethylimidazol-2-yl)piperidin-1-yl]azepane-1-carboxylate?
The InChIKey is IHUGSLCFVAXQOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O2/c1-3-21-15-10-20-18(21)16-7-12-22(13-8-16)17-6-5-11-23(14-9-17)19(24)25-4-2/h10,15-17H,3-9,11-14H2,1-2H3.
What are the key properties of ethyl 4-[4-(1-ethylimidazol-2-yl)piperidin-1-yl]azepane-1-carboxylate?
ethyl 4-[4-(1-ethylimidazol-2-yl)piperidin-1-yl]azepane-1-carboxylate has a molecular weight of 348.49 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(1-ethylimidazol-2-yl)piperidin-1-yl]azepane-1-carboxylate is sourced from PubChem (CID 78318742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).