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

C22H27N5O2 — CID 19977074

IUPAC[4-[2-[[4-[(dimethylamino)methyl]phenyl]methyl]tetrazol-5-yl]phenyl] 2,2-dimethylpropanoate
SMILESCN(C)Cc1ccc(Cn2nnc(-c3ccc(OC(=O)C(C)(C)C)cc3)n2)cc1
InChIInChI=1S/C22H27N5O2/c1-22(2,3)21(28)29-19-12-10-18(11-13-19)20-23-25-27(24-20)15-17-8-6-16(7-9-17)14-26(4)5/h6-13H,14-15H2,1-5H3
InChIKeyXOUUUDCSEGHXQB-UHFFFAOYSA-N
MW393.49 g/mol
LogP3.40
Rot. Bonds6

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

[4-[2-[[4-[(dimethylamino)methyl]phenyl]methyl]tetrazol-5-yl]phenyl] 2,2-dimethylpropanoate (PubChem CID 19977074) has the molecular formula C22H27N5O2 and a molecular weight of 393.49 g/mol. Its IUPAC name is [4-[2-[[4-[(dimethylamino)methyl]phenyl]methyl]tetrazol-5-yl]phenyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-[2-[[4-[(dimethylamino)methyl]phenyl]methyl]tetrazol-5-yl]phenyl] 2,2-dimethylpropanoate
PubChem CID19977074
Molecular FormulaC22H27N5O2
Molecular Weight393.49 g/mol
Exact Mass393.22
IUPAC Name[4-[2-[[4-[(dimethylamino)methyl]phenyl]methyl]tetrazol-5-yl]phenyl] 2,2-dimethylpropanoate
SMILESCN(C)Cc1ccc(Cn2nnc(-c3ccc(OC(=O)C(C)(C)C)cc3)n2)cc1
InChIInChI=1S/C22H27N5O2/c1-22(2,3)21(28)29-19-12-10-18(11-13-19)20-23-25-27(24-20)15-17-8-6-16(7-9-17)14-26(4)5/h6-13H,14-15H2,1-5H3
InChIKeyXOUUUDCSEGHXQB-UHFFFAOYSA-N
XLogP3.40
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[(dimethylamino)methyl]phenyl]methyl]tetrazol-5-yl]phenyl] 2,2-dimethylpropanoate?
The IUPAC name of [4-[2-[[4-[(dimethylamino)methyl]phenyl]methyl]tetrazol-5-yl]phenyl] 2,2-dimethylpropanoate (CID 19977074) is [4-[2-[[4-[(dimethylamino)methyl]phenyl]methyl]tetrazol-5-yl]phenyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-[2-[[4-[(dimethylamino)methyl]phenyl]methyl]tetrazol-5-yl]phenyl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-[2-[[4-[(dimethylamino)methyl]phenyl]methyl]tetrazol-5-yl]phenyl] 2,2-dimethylpropanoate is CN(C)Cc1ccc(Cn2nnc(-c3ccc(OC(=O)C(C)(C)C)cc3)n2)cc1.
What is the InChIKey of [4-[2-[[4-[(dimethylamino)methyl]phenyl]methyl]tetrazol-5-yl]phenyl] 2,2-dimethylpropanoate?
The InChIKey is XOUUUDCSEGHXQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2/c1-22(2,3)21(28)29-19-12-10-18(11-13-19)20-23-25-27(24-20)15-17-8-6-16(7-9-17)14-26(4)5/h6-13H,14-15H2,1-5H3.
What are the key properties of [4-[2-[[4-[(dimethylamino)methyl]phenyl]methyl]tetrazol-5-yl]phenyl] 2,2-dimethylpropanoate?
[4-[2-[[4-[(dimethylamino)methyl]phenyl]methyl]tetrazol-5-yl]phenyl] 2,2-dimethylpropanoate has a molecular weight of 393.49 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[[4-[(dimethylamino)methyl]phenyl]methyl]tetrazol-5-yl]phenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 19977074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).