[4-[2-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]tetrazol-5-yl]phenyl] 2,2-dimethylpropanoate

C23H29N5O3 — CID 19977002

IUPAC[4-[2-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]tetrazol-5-yl]phenyl] 2,2-dimethylpropanoate
SMILESCN(C)CCOc1ccc(Cn2nnc(-c3ccc(OC(=O)C(C)(C)C)cc3)n2)cc1
InChIInChI=1S/C23H29N5O3/c1-23(2,3)22(29)31-20-12-8-18(9-13-20)21-24-26-28(25-21)16-17-6-10-19(11-7-17)30-15-14-27(4)5/h6-13H,14-16H2,1-5H3
InChIKeyATHSQGPDPWOGRW-UHFFFAOYSA-N
MW423.52 g/mol
LogP3.28
Rot. Bonds8

About [4-[2-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]tetrazol-5-yl]phenyl] 2,2-dimethylpropanoate

[4-[2-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]tetrazol-5-yl]phenyl] 2,2-dimethylpropanoate (PubChem CID 19977002) has the molecular formula C23H29N5O3 and a molecular weight of 423.52 g/mol. Its IUPAC name is [4-[2-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]tetrazol-5-yl]phenyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-[2-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]tetrazol-5-yl]phenyl] 2,2-dimethylpropanoate
PubChem CID19977002
Molecular FormulaC23H29N5O3
Molecular Weight423.52 g/mol
Exact Mass423.23
IUPAC Name[4-[2-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]tetrazol-5-yl]phenyl] 2,2-dimethylpropanoate
SMILESCN(C)CCOc1ccc(Cn2nnc(-c3ccc(OC(=O)C(C)(C)C)cc3)n2)cc1
InChIInChI=1S/C23H29N5O3/c1-23(2,3)22(29)31-20-12-8-18(9-13-20)21-24-26-28(25-21)16-17-6-10-19(11-7-17)30-15-14-27(4)5/h6-13H,14-16H2,1-5H3
InChIKeyATHSQGPDPWOGRW-UHFFFAOYSA-N
XLogP3.28
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]tetrazol-5-yl]phenyl] 2,2-dimethylpropanoate?
The IUPAC name of [4-[2-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]tetrazol-5-yl]phenyl] 2,2-dimethylpropanoate (CID 19977002) is [4-[2-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]tetrazol-5-yl]phenyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-[2-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]tetrazol-5-yl]phenyl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-[2-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]tetrazol-5-yl]phenyl] 2,2-dimethylpropanoate is CN(C)CCOc1ccc(Cn2nnc(-c3ccc(OC(=O)C(C)(C)C)cc3)n2)cc1.
What is the InChIKey of [4-[2-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]tetrazol-5-yl]phenyl] 2,2-dimethylpropanoate?
The InChIKey is ATHSQGPDPWOGRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O3/c1-23(2,3)22(29)31-20-12-8-18(9-13-20)21-24-26-28(25-21)16-17-6-10-19(11-7-17)30-15-14-27(4)5/h6-13H,14-16H2,1-5H3.
What are the key properties of [4-[2-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]tetrazol-5-yl]phenyl] 2,2-dimethylpropanoate?
[4-[2-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]tetrazol-5-yl]phenyl] 2,2-dimethylpropanoate has a molecular weight of 423.52 g/mol, XLogP of 3.28, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]tetrazol-5-yl]phenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 19977002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).