(1-butyltetrazol-5-yl)methyl 2-(2-benzylphenoxy)acetate

C21H24N4O3 — CID 55390176

IUPAC(1-butyltetrazol-5-yl)methyl 2-(2-benzylphenoxy)acetate
SMILESCCCCn1nnnc1COC(=O)COc1ccccc1Cc1ccccc1
InChIInChI=1S/C21H24N4O3/c1-2-3-13-25-20(22-23-24-25)15-28-21(26)16-27-19-12-8-7-11-18(19)14-17-9-5-4-6-10-17/h4-12H,2-3,13-16H2,1H3
InChIKeyNPASTGYAMSHEMA-UHFFFAOYSA-N
MW380.45 g/mol
LogP3.19
Rot. Bonds10

About (1-butyltetrazol-5-yl)methyl 2-(2-benzylphenoxy)acetate

(1-butyltetrazol-5-yl)methyl 2-(2-benzylphenoxy)acetate (PubChem CID 55390176) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is (1-butyltetrazol-5-yl)methyl 2-(2-benzylphenoxy)acetate.

Molecular Properties

Compound Name(1-butyltetrazol-5-yl)methyl 2-(2-benzylphenoxy)acetate
PubChem CID55390176
Molecular FormulaC21H24N4O3
Molecular Weight380.45 g/mol
Exact Mass380.18
IUPAC Name(1-butyltetrazol-5-yl)methyl 2-(2-benzylphenoxy)acetate
SMILESCCCCn1nnnc1COC(=O)COc1ccccc1Cc1ccccc1
InChIInChI=1S/C21H24N4O3/c1-2-3-13-25-20(22-23-24-25)15-28-21(26)16-27-19-12-8-7-11-18(19)14-17-9-5-4-6-10-17/h4-12H,2-3,13-16H2,1H3
InChIKeyNPASTGYAMSHEMA-UHFFFAOYSA-N
XLogP3.19
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(1-butyltetrazol-5-yl)methyl 2-benzylbenzoate
CID 55390145
(1-propyltetrazol-5-yl)methyl 2-phenoxyacetate
CID 55397419
(1-propyltetrazol-5-yl)methyl 2-(2,6-dimethylphenoxy)acetate
CID 55400541
(1-butyltetrazol-5-yl)methyl 3-(2,3-dimethoxyphenyl)propanoate
CID 55392997
5-[(2-benzyl-4-nitrophenoxy)methyl]-1-propyltetrazole
CID 27143161
(1-butyltetrazol-5-yl)methyl 2-(2,4-dioxoquinazolin-1-yl)acetate
CID 18286847
N'-[2-(2-benzylphenoxy)acetyl]pentanehydrazide
CID 27225929
methyl 2-(2-benzylphenoxy)acetate
CID 43237517
4-[5-[(2-methoxyphenyl)methyl]tetrazol-1-yl]butan-1-amine
CID 84758975
(1-propyltetrazol-5-yl)methyl 2-(4-propan-2-ylphenoxy)acetate
CID 55402641
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 2-(2-benzylphenoxy)acetate
CID 7856156
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 2-(2-benzylphenoxy)acetate
CID 7856155

Frequently Asked Questions

What is the IUPAC name of (1-butyltetrazol-5-yl)methyl 2-(2-benzylphenoxy)acetate?
The IUPAC name of (1-butyltetrazol-5-yl)methyl 2-(2-benzylphenoxy)acetate (CID 55390176) is (1-butyltetrazol-5-yl)methyl 2-(2-benzylphenoxy)acetate.
What is the SMILES notation for (1-butyltetrazol-5-yl)methyl 2-(2-benzylphenoxy)acetate?
The canonical SMILES for (1-butyltetrazol-5-yl)methyl 2-(2-benzylphenoxy)acetate is CCCCn1nnnc1COC(=O)COc1ccccc1Cc1ccccc1.
What is the InChIKey of (1-butyltetrazol-5-yl)methyl 2-(2-benzylphenoxy)acetate?
The InChIKey is NPASTGYAMSHEMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3/c1-2-3-13-25-20(22-23-24-25)15-28-21(26)16-27-19-12-8-7-11-18(19)14-17-9-5-4-6-10-17/h4-12H,2-3,13-16H2,1H3.
What are the key properties of (1-butyltetrazol-5-yl)methyl 2-(2-benzylphenoxy)acetate?
(1-butyltetrazol-5-yl)methyl 2-(2-benzylphenoxy)acetate has a molecular weight of 380.45 g/mol, XLogP of 3.19, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-butyltetrazol-5-yl)methyl 2-(2-benzylphenoxy)acetate is sourced from PubChem (CID 55390176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).