[4-(N-butanoylanilino)-1-[2-(tetrazol-2-yl)ethyl]piperidin-4-yl]methyl butanoate

C23H34N6O3 — CID 14494501

IUPAC[4-(N-butanoylanilino)-1-[2-(tetrazol-2-yl)ethyl]piperidin-4-yl]methyl butanoate
SMILESCCCC(=O)OCC1(N(C(=O)CCC)c2ccccc2)CCN(CCn2ncnn2)CC1
InChIInChI=1S/C23H34N6O3/c1-3-8-21(30)29(20-10-6-5-7-11-20)23(18-32-22(31)9-4-2)12-14-27(15-13-23)16-17-28-25-19-24-26-28/h5-7,10-11,19H,3-4,8-9,12-18H2,1-2H3
InChIKeyZSLDLPSFBPSDRL-UHFFFAOYSA-N
MW442.56 g/mol
LogP2.68
Rot. Bonds11

About [4-(N-butanoylanilino)-1-[2-(tetrazol-2-yl)ethyl]piperidin-4-yl]methyl butanoate

[4-(N-butanoylanilino)-1-[2-(tetrazol-2-yl)ethyl]piperidin-4-yl]methyl butanoate (PubChem CID 14494501) has the molecular formula C23H34N6O3 and a molecular weight of 442.56 g/mol. Its IUPAC name is [4-(N-butanoylanilino)-1-[2-(tetrazol-2-yl)ethyl]piperidin-4-yl]methyl butanoate.

Molecular Properties

Compound Name[4-(N-butanoylanilino)-1-[2-(tetrazol-2-yl)ethyl]piperidin-4-yl]methyl butanoate
PubChem CID14494501
Molecular FormulaC23H34N6O3
Molecular Weight442.56 g/mol
Exact Mass442.27
IUPAC Name[4-(N-butanoylanilino)-1-[2-(tetrazol-2-yl)ethyl]piperidin-4-yl]methyl butanoate
SMILESCCCC(=O)OCC1(N(C(=O)CCC)c2ccccc2)CCN(CCn2ncnn2)CC1
InChIInChI=1S/C23H34N6O3/c1-3-8-21(30)29(20-10-6-5-7-11-20)23(18-32-22(31)9-4-2)12-14-27(15-13-23)16-17-28-25-19-24-26-28/h5-7,10-11,19H,3-4,8-9,12-18H2,1-2H3
InChIKeyZSLDLPSFBPSDRL-UHFFFAOYSA-N
XLogP2.68
TPSA93.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

H4IB9ZS45N
CID 14494490
[1-[2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]-4-(N-propanoylanilino)piperidin-4-yl]methyl acetate
CID 14494492
[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
ethyl [4-(N-propanoylanilino)-1-[2-(tetrazol-2-yl)ethyl]piperidin-4-yl]methyl carbonate
CID 14494507
methyl [4-(N-propanoylanilino)-1-[2-(tetrazol-2-yl)ethyl]piperidin-4-yl]methyl carbonate
CID 14494509
[1-[2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]-4-[N-(2-methylpropanoyl)anilino]piperidin-4-yl]methyl 2-methylpropanoate
CID 44385650
methyl 4-(N-propanoylanilino)-1-[2-(tetrazol-2-yl)ethyl]piperidine-4-carboxylate
CID 14879879
N-[4-(methoxymethyl)-1-[2-(tetrazol-2-yl)ethyl]piperidin-4-yl]-N-phenylpropanamide
CID 14879880
N-[4-(methoxymethyl)-1-[2-(5-morpholin-4-yltetrazol-2-yl)ethyl]piperidin-4-yl]-N-phenylpropanamide
CID 14879882
methyl 4-(N-propanoylanilino)-1-[2-(1,2,4-triazol-1-yl)ethyl]piperidine-4-carboxylate
CID 14879877

Frequently Asked Questions

What is the IUPAC name of [4-(N-butanoylanilino)-1-[2-(tetrazol-2-yl)ethyl]piperidin-4-yl]methyl butanoate?
The IUPAC name of [4-(N-butanoylanilino)-1-[2-(tetrazol-2-yl)ethyl]piperidin-4-yl]methyl butanoate (CID 14494501) is [4-(N-butanoylanilino)-1-[2-(tetrazol-2-yl)ethyl]piperidin-4-yl]methyl butanoate.
What is the SMILES notation for [4-(N-butanoylanilino)-1-[2-(tetrazol-2-yl)ethyl]piperidin-4-yl]methyl butanoate?
The canonical SMILES for [4-(N-butanoylanilino)-1-[2-(tetrazol-2-yl)ethyl]piperidin-4-yl]methyl butanoate is CCCC(=O)OCC1(N(C(=O)CCC)c2ccccc2)CCN(CCn2ncnn2)CC1.
What is the InChIKey of [4-(N-butanoylanilino)-1-[2-(tetrazol-2-yl)ethyl]piperidin-4-yl]methyl butanoate?
The InChIKey is ZSLDLPSFBPSDRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N6O3/c1-3-8-21(30)29(20-10-6-5-7-11-20)23(18-32-22(31)9-4-2)12-14-27(15-13-23)16-17-28-25-19-24-26-28/h5-7,10-11,19H,3-4,8-9,12-18H2,1-2H3.
What are the key properties of [4-(N-butanoylanilino)-1-[2-(tetrazol-2-yl)ethyl]piperidin-4-yl]methyl butanoate?
[4-(N-butanoylanilino)-1-[2-(tetrazol-2-yl)ethyl]piperidin-4-yl]methyl butanoate has a molecular weight of 442.56 g/mol, XLogP of 2.68, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(N-butanoylanilino)-1-[2-(tetrazol-2-yl)ethyl]piperidin-4-yl]methyl butanoate is sourced from PubChem (CID 14494501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).