ethyl 1-[2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]acetyl]piperidine-2-carboxylate

C22H38N4O4 — CID 55432116

IUPACethyl 1-[2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]acetyl]piperidine-2-carboxylate
SMILESCCOC(=O)C1CCCCN1C(=O)CN1CCN(CC(=O)N2CCCCCC2)CC1
InChIInChI=1S/C22H38N4O4/c1-2-30-22(29)19-9-5-8-12-26(19)21(28)18-24-15-13-23(14-16-24)17-20(27)25-10-6-3-4-7-11-25/h19H,2-18H2,1H3
InChIKeyLHEVZWLZENCINZ-UHFFFAOYSA-N
MW422.57 g/mol
LogP0.95
Rot. Bonds6

About ethyl 1-[2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]acetyl]piperidine-2-carboxylate

ethyl 1-[2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]acetyl]piperidine-2-carboxylate (PubChem CID 55432116) has the molecular formula C22H38N4O4 and a molecular weight of 422.57 g/mol. Its IUPAC name is ethyl 1-[2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]acetyl]piperidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]acetyl]piperidine-2-carboxylate
PubChem CID55432116
Molecular FormulaC22H38N4O4
Molecular Weight422.57 g/mol
Exact Mass422.29
IUPAC Nameethyl 1-[2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]acetyl]piperidine-2-carboxylate
SMILESCCOC(=O)C1CCCCN1C(=O)CN1CCN(CC(=O)N2CCCCCC2)CC1
InChIInChI=1S/C22H38N4O4/c1-2-30-22(29)19-9-5-8-12-26(19)21(28)18-24-15-13-23(14-16-24)17-20(27)25-10-6-3-4-7-11-25/h19H,2-18H2,1H3
InChIKeyLHEVZWLZENCINZ-UHFFFAOYSA-N
XLogP0.95
TPSA73.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-(pyrrolidine-1-carbonyl)piperidine-2-carboxylate
CID 113331358
ethyl 1-[2-(azocan-1-yl)-2-oxoethyl]pyrrolidine-2-carboxylate
CID 62028766
ethyl 1-propanoylpyrrolidine-2-carboxylate
CID 11845503
ethyl 1-(2-cyclopentylacetyl)pyrrolidine-2-carboxylate
CID 55005769
ethyl (2R)-1-[6-[(2R)-2-ethoxycarbonylpyrrolidin-1-yl]-6-oxohexanoyl]pyrrolidine-2-carboxylate
CID 10150705
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CID 60952886
ethyl 1-[2-(2,5-dioxoimidazolidin-1-yl)acetyl]piperidine-2-carboxylate
CID 78911693
ethyl 1-[2-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]acetyl]piperidine-3-carboxylate
CID 55506082
ethyl 2-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]acetate
CID 134055468
ethyl 1-(3-piperidin-2-ylpropanoyl)piperidine-2-carboxylate
CID 62210746
ethyl (2S)-1-[2-[(6R)-2-azaspiro[5.5]undec-9-en-2-yl]acetyl]piperidine-2-carboxylate
CID 100906886
ethyl 1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidine-2-carboxylate
CID 75925786

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]acetyl]piperidine-2-carboxylate?
The IUPAC name of ethyl 1-[2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]acetyl]piperidine-2-carboxylate (CID 55432116) is ethyl 1-[2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]acetyl]piperidine-2-carboxylate.
What is the SMILES notation for ethyl 1-[2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]acetyl]piperidine-2-carboxylate?
The canonical SMILES for ethyl 1-[2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]acetyl]piperidine-2-carboxylate is CCOC(=O)C1CCCCN1C(=O)CN1CCN(CC(=O)N2CCCCCC2)CC1.
What is the InChIKey of ethyl 1-[2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]acetyl]piperidine-2-carboxylate?
The InChIKey is LHEVZWLZENCINZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N4O4/c1-2-30-22(29)19-9-5-8-12-26(19)21(28)18-24-15-13-23(14-16-24)17-20(27)25-10-6-3-4-7-11-25/h19H,2-18H2,1H3.
What are the key properties of ethyl 1-[2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]acetyl]piperidine-2-carboxylate?
ethyl 1-[2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]acetyl]piperidine-2-carboxylate has a molecular weight of 422.57 g/mol, XLogP of 0.95, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]acetyl]piperidine-2-carboxylate is sourced from PubChem (CID 55432116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).