(1-butyltetrazol-5-yl)methyl 3-(2,3-dimethoxyphenyl)propanoate

C17H24N4O4 — CID 55392997

IUPAC(1-butyltetrazol-5-yl)methyl 3-(2,3-dimethoxyphenyl)propanoate
SMILESCCCCn1nnnc1COC(=O)CCc1cccc(OC)c1OC
InChIInChI=1S/C17H24N4O4/c1-4-5-11-21-15(18-19-20-21)12-25-16(22)10-9-13-7-6-8-14(23-2)17(13)24-3/h6-8H,4-5,9-12H2,1-3H3
InChIKeyVAXDKUBVNMBMKR-UHFFFAOYSA-N
MW348.40 g/mol
LogP2.17
Rot. Bonds10

About (1-butyltetrazol-5-yl)methyl 3-(2,3-dimethoxyphenyl)propanoate

(1-butyltetrazol-5-yl)methyl 3-(2,3-dimethoxyphenyl)propanoate (PubChem CID 55392997) has the molecular formula C17H24N4O4 and a molecular weight of 348.40 g/mol. Its IUPAC name is (1-butyltetrazol-5-yl)methyl 3-(2,3-dimethoxyphenyl)propanoate.

Molecular Properties

Compound Name(1-butyltetrazol-5-yl)methyl 3-(2,3-dimethoxyphenyl)propanoate
PubChem CID55392997
Molecular FormulaC17H24N4O4
Molecular Weight348.40 g/mol
Exact Mass348.18
IUPAC Name(1-butyltetrazol-5-yl)methyl 3-(2,3-dimethoxyphenyl)propanoate
SMILESCCCCn1nnnc1COC(=O)CCc1cccc(OC)c1OC
InChIInChI=1S/C17H24N4O4/c1-4-5-11-21-15(18-19-20-21)12-25-16(22)10-9-13-7-6-8-14(23-2)17(13)24-3/h6-8H,4-5,9-12H2,1-3H3
InChIKeyVAXDKUBVNMBMKR-UHFFFAOYSA-N
XLogP2.17
TPSA88.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (1-butyltetrazol-5-yl)methyl 3-(2,3-dimethoxyphenyl)propanoate?
The IUPAC name of (1-butyltetrazol-5-yl)methyl 3-(2,3-dimethoxyphenyl)propanoate (CID 55392997) is (1-butyltetrazol-5-yl)methyl 3-(2,3-dimethoxyphenyl)propanoate.
What is the SMILES notation for (1-butyltetrazol-5-yl)methyl 3-(2,3-dimethoxyphenyl)propanoate?
The canonical SMILES for (1-butyltetrazol-5-yl)methyl 3-(2,3-dimethoxyphenyl)propanoate is CCCCn1nnnc1COC(=O)CCc1cccc(OC)c1OC.
What is the InChIKey of (1-butyltetrazol-5-yl)methyl 3-(2,3-dimethoxyphenyl)propanoate?
The InChIKey is VAXDKUBVNMBMKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O4/c1-4-5-11-21-15(18-19-20-21)12-25-16(22)10-9-13-7-6-8-14(23-2)17(13)24-3/h6-8H,4-5,9-12H2,1-3H3.
What are the key properties of (1-butyltetrazol-5-yl)methyl 3-(2,3-dimethoxyphenyl)propanoate?
(1-butyltetrazol-5-yl)methyl 3-(2,3-dimethoxyphenyl)propanoate has a molecular weight of 348.40 g/mol, XLogP of 2.17, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-butyltetrazol-5-yl)methyl 3-(2,3-dimethoxyphenyl)propanoate is sourced from PubChem (CID 55392997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).