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

C20H28N6O3 — CID 14494499

IUPAC[4-(N-propanoylanilino)-1-[2-(tetrazol-2-yl)ethyl]piperidin-4-yl]methyl acetate
SMILESCCC(=O)N(c1ccccc1)C1(COC(C)=O)CCN(CCn2ncnn2)CC1
InChIInChI=1S/C20H28N6O3/c1-3-19(28)26(18-7-5-4-6-8-18)20(15-29-17(2)27)9-11-24(12-10-20)13-14-25-22-16-21-23-25/h4-8,16H,3,9-15H2,1-2H3
InChIKeyQKPUEKVMZTYLFR-UHFFFAOYSA-N
MW400.48 g/mol
LogP1.51
Rot. Bonds8

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

[4-(N-propanoylanilino)-1-[2-(tetrazol-2-yl)ethyl]piperidin-4-yl]methyl acetate (PubChem CID 14494499) has the molecular formula C20H28N6O3 and a molecular weight of 400.48 g/mol. Its IUPAC name is [4-(N-propanoylanilino)-1-[2-(tetrazol-2-yl)ethyl]piperidin-4-yl]methyl acetate.

Molecular Properties

Compound Name[4-(N-propanoylanilino)-1-[2-(tetrazol-2-yl)ethyl]piperidin-4-yl]methyl acetate
PubChem CID14494499
Molecular FormulaC20H28N6O3
Molecular Weight400.48 g/mol
Exact Mass400.22
IUPAC Name[4-(N-propanoylanilino)-1-[2-(tetrazol-2-yl)ethyl]piperidin-4-yl]methyl acetate
SMILESCCC(=O)N(c1ccccc1)C1(COC(C)=O)CCN(CCn2ncnn2)CC1
InChIInChI=1S/C20H28N6O3/c1-3-19(28)26(18-7-5-4-6-8-18)20(15-29-17(2)27)9-11-24(12-10-20)13-14-25-22-16-21-23-25/h4-8,16H,3,9-15H2,1-2H3
InChIKeyQKPUEKVMZTYLFR-UHFFFAOYSA-N
XLogP1.51
TPSA93.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-(N-propanoylanilino)-1-[2-(tetrazol-2-yl)ethyl]piperidin-4-yl]methyl acetate?
The IUPAC name of [4-(N-propanoylanilino)-1-[2-(tetrazol-2-yl)ethyl]piperidin-4-yl]methyl acetate (CID 14494499) is [4-(N-propanoylanilino)-1-[2-(tetrazol-2-yl)ethyl]piperidin-4-yl]methyl acetate.
What is the SMILES notation for [4-(N-propanoylanilino)-1-[2-(tetrazol-2-yl)ethyl]piperidin-4-yl]methyl acetate?
The canonical SMILES for [4-(N-propanoylanilino)-1-[2-(tetrazol-2-yl)ethyl]piperidin-4-yl]methyl acetate is CCC(=O)N(c1ccccc1)C1(COC(C)=O)CCN(CCn2ncnn2)CC1.
What is the InChIKey of [4-(N-propanoylanilino)-1-[2-(tetrazol-2-yl)ethyl]piperidin-4-yl]methyl acetate?
The InChIKey is QKPUEKVMZTYLFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O3/c1-3-19(28)26(18-7-5-4-6-8-18)20(15-29-17(2)27)9-11-24(12-10-20)13-14-25-22-16-21-23-25/h4-8,16H,3,9-15H2,1-2H3.
What are the key properties of [4-(N-propanoylanilino)-1-[2-(tetrazol-2-yl)ethyl]piperidin-4-yl]methyl acetate?
[4-(N-propanoylanilino)-1-[2-(tetrazol-2-yl)ethyl]piperidin-4-yl]methyl acetate has a molecular weight of 400.48 g/mol, XLogP of 1.51, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(N-propanoylanilino)-1-[2-(tetrazol-2-yl)ethyl]piperidin-4-yl]methyl acetate is sourced from PubChem (CID 14494499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).