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

C19H32N4O3 — CID 78318803

IUPACethyl 4-[4-methoxy-4-(1-methylimidazol-2-yl)piperidin-1-yl]azepane-1-carboxylate
SMILESCCOC(=O)N1CCCC(N2CCC(OC)(c3nccn3C)CC2)CC1
InChIInChI=1S/C19H32N4O3/c1-4-26-18(24)23-11-5-6-16(7-12-23)22-13-8-19(25-3,9-14-22)17-20-10-15-21(17)2/h10,15-16H,4-9,11-14H2,1-3H3
InChIKeyKQZQUQXNZKLGBF-UHFFFAOYSA-N
MW364.49 g/mol
LogP2.37
Rot. Bonds4

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

ethyl 4-[4-methoxy-4-(1-methylimidazol-2-yl)piperidin-1-yl]azepane-1-carboxylate (PubChem CID 78318803) has the molecular formula C19H32N4O3 and a molecular weight of 364.49 g/mol. Its IUPAC name is ethyl 4-[4-methoxy-4-(1-methylimidazol-2-yl)piperidin-1-yl]azepane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-methoxy-4-(1-methylimidazol-2-yl)piperidin-1-yl]azepane-1-carboxylate
PubChem CID78318803
Molecular FormulaC19H32N4O3
Molecular Weight364.49 g/mol
Exact Mass364.25
IUPAC Nameethyl 4-[4-methoxy-4-(1-methylimidazol-2-yl)piperidin-1-yl]azepane-1-carboxylate
SMILESCCOC(=O)N1CCCC(N2CCC(OC)(c3nccn3C)CC2)CC1
InChIInChI=1S/C19H32N4O3/c1-4-26-18(24)23-11-5-6-16(7-12-23)22-13-8-19(25-3,9-14-22)17-20-10-15-21(17)2/h10,15-16H,4-9,11-14H2,1-3H3
InChIKeyKQZQUQXNZKLGBF-UHFFFAOYSA-N
XLogP2.37
TPSA59.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[4-methoxy-4-(1-methylimidazol-2-yl)piperidin-1-yl]azepane-1-carboxylate with MolForge

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Related Compounds

US10030012, Example 11
CID 78318801
US10030012, Example 83
CID 78318449
US10030012, Example 1
CID 78318680
US10030012, Example 2
CID 78318681
US10030012, Example 9
CID 78318741
US10030012, Example 10
CID 78318742
US10030012, Example 19
CID 78318867
propyl 3-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}-1-piperidinecarboxylate
CID 72858755
3-methyl-8-[(1-methyl-1H-imidazol-2-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70741145
3-(3-methylbutyl)-8-[(2S)-4-(2-methylimidazol-1-yl)butan-2-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 95895432
ethyl 4-[[N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111046689
ethyl 4-[[N-ethyl-N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111330271

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-methoxy-4-(1-methylimidazol-2-yl)piperidin-1-yl]azepane-1-carboxylate?
The IUPAC name of ethyl 4-[4-methoxy-4-(1-methylimidazol-2-yl)piperidin-1-yl]azepane-1-carboxylate (CID 78318803) is ethyl 4-[4-methoxy-4-(1-methylimidazol-2-yl)piperidin-1-yl]azepane-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-methoxy-4-(1-methylimidazol-2-yl)piperidin-1-yl]azepane-1-carboxylate?
The canonical SMILES for ethyl 4-[4-methoxy-4-(1-methylimidazol-2-yl)piperidin-1-yl]azepane-1-carboxylate is CCOC(=O)N1CCCC(N2CCC(OC)(c3nccn3C)CC2)CC1.
What is the InChIKey of ethyl 4-[4-methoxy-4-(1-methylimidazol-2-yl)piperidin-1-yl]azepane-1-carboxylate?
The InChIKey is KQZQUQXNZKLGBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O3/c1-4-26-18(24)23-11-5-6-16(7-12-23)22-13-8-19(25-3,9-14-22)17-20-10-15-21(17)2/h10,15-16H,4-9,11-14H2,1-3H3.
What are the key properties of ethyl 4-[4-methoxy-4-(1-methylimidazol-2-yl)piperidin-1-yl]azepane-1-carboxylate?
ethyl 4-[4-methoxy-4-(1-methylimidazol-2-yl)piperidin-1-yl]azepane-1-carboxylate has a molecular weight of 364.49 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-methoxy-4-(1-methylimidazol-2-yl)piperidin-1-yl]azepane-1-carboxylate is sourced from PubChem (CID 78318803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).