cyclohexyl 2-[5-[4-(dimethylamino)phenyl]tetrazol-2-yl]acetate

C17H23N5O2 — CID 860893

IUPACcyclohexyl 2-[5-[4-(dimethylamino)phenyl]tetrazol-2-yl]acetate
SMILESCN(C)c1ccc(-c2nnn(CC(=O)OC3CCCCC3)n2)cc1
InChIInChI=1S/C17H23N5O2/c1-21(2)14-10-8-13(9-11-14)17-18-20-22(19-17)12-16(23)24-15-6-4-3-5-7-15/h8-11,15H,3-7,12H2,1-2H3
InChIKeyLPGGKHFYENMWJX-UHFFFAOYSA-N
MW329.40 g/mol
LogP2.28
Rot. Bonds5

About cyclohexyl 2-[5-[4-(dimethylamino)phenyl]tetrazol-2-yl]acetate

cyclohexyl 2-[5-[4-(dimethylamino)phenyl]tetrazol-2-yl]acetate (PubChem CID 860893) has the molecular formula C17H23N5O2 and a molecular weight of 329.40 g/mol. Its IUPAC name is cyclohexyl 2-[5-[4-(dimethylamino)phenyl]tetrazol-2-yl]acetate.

Molecular Properties

Compound Namecyclohexyl 2-[5-[4-(dimethylamino)phenyl]tetrazol-2-yl]acetate
PubChem CID860893
Molecular FormulaC17H23N5O2
Molecular Weight329.40 g/mol
Exact Mass329.19
IUPAC Namecyclohexyl 2-[5-[4-(dimethylamino)phenyl]tetrazol-2-yl]acetate
SMILESCN(C)c1ccc(-c2nnn(CC(=O)OC3CCCCC3)n2)cc1
InChIInChI=1S/C17H23N5O2/c1-21(2)14-10-8-13(9-11-14)17-18-20-22(19-17)12-16(23)24-15-6-4-3-5-7-15/h8-11,15H,3-7,12H2,1-2H3
InChIKeyLPGGKHFYENMWJX-UHFFFAOYSA-N
XLogP2.28
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2-[5-[4-(dimethylamino)phenyl]tetrazol-2-yl]acetate?
The IUPAC name of cyclohexyl 2-[5-[4-(dimethylamino)phenyl]tetrazol-2-yl]acetate (CID 860893) is cyclohexyl 2-[5-[4-(dimethylamino)phenyl]tetrazol-2-yl]acetate.
What is the SMILES notation for cyclohexyl 2-[5-[4-(dimethylamino)phenyl]tetrazol-2-yl]acetate?
The canonical SMILES for cyclohexyl 2-[5-[4-(dimethylamino)phenyl]tetrazol-2-yl]acetate is CN(C)c1ccc(-c2nnn(CC(=O)OC3CCCCC3)n2)cc1.
What is the InChIKey of cyclohexyl 2-[5-[4-(dimethylamino)phenyl]tetrazol-2-yl]acetate?
The InChIKey is LPGGKHFYENMWJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O2/c1-21(2)14-10-8-13(9-11-14)17-18-20-22(19-17)12-16(23)24-15-6-4-3-5-7-15/h8-11,15H,3-7,12H2,1-2H3.
What are the key properties of cyclohexyl 2-[5-[4-(dimethylamino)phenyl]tetrazol-2-yl]acetate?
cyclohexyl 2-[5-[4-(dimethylamino)phenyl]tetrazol-2-yl]acetate has a molecular weight of 329.40 g/mol, XLogP of 2.28, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 2-[5-[4-(dimethylamino)phenyl]tetrazol-2-yl]acetate is sourced from PubChem (CID 860893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).