[1-[2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]-4-(N-propanoylanilino)piperidin-4-yl]methyl acetate

C22H32N6O4 — CID 14494492

IUPAC[1-[2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]-4-(N-propanoylanilino)piperidin-4-yl]methyl acetate
SMILESCCC(=O)N(c1ccccc1)C1(COC(C)=O)CCN(CCn2nnn(CC)c2=O)CC1
InChIInChI=1S/C22H32N6O4/c1-4-20(30)28(19-9-7-6-8-10-19)22(17-32-18(3)29)11-13-25(14-12-22)15-16-27-21(31)26(5-2)23-24-27/h6-10H,4-5,11-17H2,1-3H3
InChIKeyUFJWUBXZEGCWLS-UHFFFAOYSA-N
MW444.54 g/mol
LogP1.30
Rot. Bonds9

About [1-[2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]-4-(N-propanoylanilino)piperidin-4-yl]methyl acetate

[1-[2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]-4-(N-propanoylanilino)piperidin-4-yl]methyl acetate (PubChem CID 14494492) has the molecular formula C22H32N6O4 and a molecular weight of 444.54 g/mol. Its IUPAC name is [1-[2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]-4-(N-propanoylanilino)piperidin-4-yl]methyl acetate.

Molecular Properties

Compound Name[1-[2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]-4-(N-propanoylanilino)piperidin-4-yl]methyl acetate
PubChem CID14494492
Molecular FormulaC22H32N6O4
Molecular Weight444.54 g/mol
Exact Mass444.25
IUPAC Name[1-[2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]-4-(N-propanoylanilino)piperidin-4-yl]methyl acetate
SMILESCCC(=O)N(c1ccccc1)C1(COC(C)=O)CCN(CCn2nnn(CC)c2=O)CC1
InChIInChI=1S/C22H32N6O4/c1-4-20(30)28(19-9-7-6-8-10-19)22(17-32-18(3)29)11-13-25(14-12-22)15-16-27-21(31)26(5-2)23-24-27/h6-10H,4-5,11-17H2,1-3H3
InChIKeyUFJWUBXZEGCWLS-UHFFFAOYSA-N
XLogP1.30
TPSA102.56 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

Alfentanil
CID 51263
Alfentanil Hydrochloride
CID 64761
Brifentanil
CID 60672
[4-(N-butanoylanilino)-1-[2-(tetrazol-2-yl)ethyl]piperidin-4-yl]methyl butanoate
CID 14494501
H4IB9ZS45N
CID 14494490
[1-[2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]-4-(N-propanoylanilino)piperidin-4-yl]methyl methyl carbonate
CID 14494496
[4-(N-propanoylanilino)-1-[2-(tetrazol-2-yl)ethyl]piperidin-4-yl]methyl acetate
CID 14494499
[4-[N-(2-methylpropanoyl)anilino]-1-[2-(tetrazol-2-yl)ethyl]piperidin-4-yl]methyl 2-methylpropanoate
CID 14494503
[4-(N-propanoylanilino)-1-[2-(tetrazol-2-yl)ethyl]piperidin-4-yl]methyl 2,2-dimethylpropanoate
CID 14494505
[1-[2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]-4-[N-(2-methylpropanoyl)anilino]piperidin-4-yl]methyl 2-methylpropanoate
CID 44385650
6U5Kwa8tpl
CID 13676727
methyl 1-[2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]-4-(N-propanoylanilino)piperidine-4-carboxylate
CID 13676729

Frequently Asked Questions

What is the IUPAC name of [1-[2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]-4-(N-propanoylanilino)piperidin-4-yl]methyl acetate?
The IUPAC name of [1-[2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]-4-(N-propanoylanilino)piperidin-4-yl]methyl acetate (CID 14494492) is [1-[2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]-4-(N-propanoylanilino)piperidin-4-yl]methyl acetate.
What is the SMILES notation for [1-[2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]-4-(N-propanoylanilino)piperidin-4-yl]methyl acetate?
The canonical SMILES for [1-[2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]-4-(N-propanoylanilino)piperidin-4-yl]methyl acetate is CCC(=O)N(c1ccccc1)C1(COC(C)=O)CCN(CCn2nnn(CC)c2=O)CC1.
What is the InChIKey of [1-[2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]-4-(N-propanoylanilino)piperidin-4-yl]methyl acetate?
The InChIKey is UFJWUBXZEGCWLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6O4/c1-4-20(30)28(19-9-7-6-8-10-19)22(17-32-18(3)29)11-13-25(14-12-22)15-16-27-21(31)26(5-2)23-24-27/h6-10H,4-5,11-17H2,1-3H3.
What are the key properties of [1-[2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]-4-(N-propanoylanilino)piperidin-4-yl]methyl acetate?
[1-[2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]-4-(N-propanoylanilino)piperidin-4-yl]methyl acetate has a molecular weight of 444.54 g/mol, XLogP of 1.30, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]-4-(N-propanoylanilino)piperidin-4-yl]methyl acetate is sourced from PubChem (CID 14494492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).