ethyl 2-[5-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]tetrazol-1-yl]acetate

C17H24N6O3 — CID 1438461

IUPACethyl 2-[5-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]tetrazol-1-yl]acetate
SMILESCCOC(=O)Cn1nnnc1CN1CCN(c2ccc(OC)cc2)CC1
InChIInChI=1S/C17H24N6O3/c1-3-26-17(24)13-23-16(18-19-20-23)12-21-8-10-22(11-9-21)14-4-6-15(25-2)7-5-14/h4-7H,3,8-13H2,1-2H3
InChIKeyZETYPSDHYBTKLC-UHFFFAOYSA-N
MW360.42 g/mol
LogP0.57
Rot. Bonds7

About ethyl 2-[5-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]tetrazol-1-yl]acetate

ethyl 2-[5-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]tetrazol-1-yl]acetate (PubChem CID 1438461) has the molecular formula C17H24N6O3 and a molecular weight of 360.42 g/mol. Its IUPAC name is ethyl 2-[5-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]tetrazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]tetrazol-1-yl]acetate
PubChem CID1438461
Molecular FormulaC17H24N6O3
Molecular Weight360.42 g/mol
Exact Mass360.19
IUPAC Nameethyl 2-[5-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]tetrazol-1-yl]acetate
SMILESCCOC(=O)Cn1nnnc1CN1CCN(c2ccc(OC)cc2)CC1
InChIInChI=1S/C17H24N6O3/c1-3-26-17(24)13-23-16(18-19-20-23)12-21-8-10-22(11-9-21)14-4-6-15(25-2)7-5-14/h4-7H,3,8-13H2,1-2H3
InChIKeyZETYPSDHYBTKLC-UHFFFAOYSA-N
XLogP0.57
TPSA85.61 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-(4-Methoxyphenyl)-4-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]piperazine
CID 1438460
1-[(1-Cyclohexyltetrazol-5-yl)methyl]-4-(4-methoxyphenyl)piperazine
CID 1442952
1-[1-(1-Cyclopentyltetrazol-5-yl)-2-methylpropyl]-4-(4-methoxyphenyl)piperazine
CID 3208691
1-(4-Methoxyphenyl)-4-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]piperazine
CID 1438466
1-[1-(1-Benzyltetrazol-5-yl)propyl]-4-(4-methoxyphenyl)piperazine
CID 3209622
1-{1-[1-(2-Methoxy-ethyl)-1H-tetrazol-5-yl]-3-methyl-butyl}-4-(3-methoxy-phenyl)-piperazine
CID 6602645
1-{1-[1-(2-Methoxy-ethyl)-1H-tetrazol-5-yl]-pentyl}-4-(3-methoxy-phenyl)-piperazine
CID 6602652
1-{1-[1-(2-Methoxy-ethyl)-1H-tetrazol-5-yl]-butyl}-4-(3-methoxy-phenyl)-piperazine
CID 6603451
4-[(1-{4-[4-(4-methoxyphenyl)-2-methyl-1-piperazinyl]-4-oxobutyl}-1H-tetrazol-5-yl)methyl]morpholine
CID 24817332
1-(2-methoxyphenyl)-2,2-dimethyl-4-[3-(5-methyl-1H-tetrazol-1-yl)propanoyl]piperazine
CID 70752381
1-(4-methoxyphenyl)-2,2-dimethyl-4-[3-(5-methyl-1H-tetrazol-1-yl)propanoyl]piperazine
CID 70754908
2-[4-[[1-(4-Propan-2-yloxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]ethanamine
CID 156021565

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]tetrazol-1-yl]acetate?
The IUPAC name of ethyl 2-[5-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]tetrazol-1-yl]acetate (CID 1438461) is ethyl 2-[5-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]tetrazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[5-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]tetrazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[5-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]tetrazol-1-yl]acetate is CCOC(=O)Cn1nnnc1CN1CCN(c2ccc(OC)cc2)CC1.
What is the InChIKey of ethyl 2-[5-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]tetrazol-1-yl]acetate?
The InChIKey is ZETYPSDHYBTKLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6O3/c1-3-26-17(24)13-23-16(18-19-20-23)12-21-8-10-22(11-9-21)14-4-6-15(25-2)7-5-14/h4-7H,3,8-13H2,1-2H3.
What are the key properties of ethyl 2-[5-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]tetrazol-1-yl]acetate?
ethyl 2-[5-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]tetrazol-1-yl]acetate has a molecular weight of 360.42 g/mol, XLogP of 0.57, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]tetrazol-1-yl]acetate is sourced from PubChem (CID 1438461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).