[3-(5-ethyltetrazol-1-yl)-5-(4-methylphenyl)phenyl] N-[2-(2-hydroxyethoxy)ethyl]carbamate

C21H25N5O4 — CID 122505918

IUPAC[3-(5-ethyltetrazol-1-yl)-5-(4-methylphenyl)phenyl] N-[2-(2-hydroxyethoxy)ethyl]carbamate
SMILESCCc1nnnn1-c1cc(OC(=O)NCCOCCO)cc(-c2ccc(C)cc2)c1
InChIInChI=1S/C21H25N5O4/c1-3-20-23-24-25-26(20)18-12-17(16-6-4-15(2)5-7-16)13-19(14-18)30-21(28)22-8-10-29-11-9-27/h4-7,12-14,27H,3,8-11H2,1-2H3,(H,22,28)
InChIKeyMMZKVDRKWTXUQK-UHFFFAOYSA-N
MW411.46 g/mol
LogP2.30
Rot. Bonds9

About [3-(5-ethyltetrazol-1-yl)-5-(4-methylphenyl)phenyl] N-[2-(2-hydroxyethoxy)ethyl]carbamate

[3-(5-ethyltetrazol-1-yl)-5-(4-methylphenyl)phenyl] N-[2-(2-hydroxyethoxy)ethyl]carbamate (PubChem CID 122505918) has the molecular formula C21H25N5O4 and a molecular weight of 411.46 g/mol. Its IUPAC name is [3-(5-ethyltetrazol-1-yl)-5-(4-methylphenyl)phenyl] N-[2-(2-hydroxyethoxy)ethyl]carbamate.

Molecular Properties

Compound Name[3-(5-ethyltetrazol-1-yl)-5-(4-methylphenyl)phenyl] N-[2-(2-hydroxyethoxy)ethyl]carbamate
PubChem CID122505918
Molecular FormulaC21H25N5O4
Molecular Weight411.46 g/mol
Exact Mass411.19
IUPAC Name[3-(5-ethyltetrazol-1-yl)-5-(4-methylphenyl)phenyl] N-[2-(2-hydroxyethoxy)ethyl]carbamate
SMILESCCc1nnnn1-c1cc(OC(=O)NCCOCCO)cc(-c2ccc(C)cc2)c1
InChIInChI=1S/C21H25N5O4/c1-3-20-23-24-25-26(20)18-12-17(16-6-4-15(2)5-7-16)13-19(14-18)30-21(28)22-8-10-29-11-9-27/h4-7,12-14,27H,3,8-11H2,1-2H3,(H,22,28)
InChIKeyMMZKVDRKWTXUQK-UHFFFAOYSA-N
XLogP2.30
TPSA111.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[3-(5-ethyltetrazol-1-yl)-5-(4-methylphenyl)phenyl] N-(2-hydroxyethyl)carbamate
CID 122505888
[3-(5-ethyltetrazol-1-yl)-5-(4-methylphenyl)phenyl] N-(1-hydroxy-2-methylpropan-2-yl)carbamate
CID 122505839
[3-(5-ethyltetrazol-1-yl)-5-(4-methylphenyl)phenyl] N-[(2R)-1-methoxypropan-2-yl]carbamate
CID 122505838
[3-(5-ethyltetrazol-1-yl)-5-(4-methylphenyl)phenyl] N-[(4-amino-2-methylpyrimidin-5-yl)methyl]carbamate
CID 122635658
[3-[5-(ethoxymethyl)tetrazol-1-yl]-5-(4-methylphenyl)phenyl] N-(1-hydroxypropan-2-yl)carbamate
CID 122505872
[3-(5-ethyltetrazol-1-yl)-5-(4-methylphenyl)phenyl] N-(1-pyridazin-3-ylethyl)carbamate
CID 122635642
[3-(4-methylphenyl)-5-(5-propyltetrazol-1-yl)phenyl] N-[(2R)-1-methoxypropan-2-yl]carbamate
CID 122505945
[3-[5-(methoxymethyl)tetrazol-1-yl]-5-(4-methylphenyl)phenyl] N-(1-methoxypropan-2-yl)carbamate
CID 122505841
[3-[5-(ethoxymethyl)tetrazol-1-yl]-5-(4-methylphenyl)phenyl] N-(1-morpholin-4-ylpropan-2-yl)carbamate
CID 122505964
[3-(4-methylphenyl)-5-(5-propan-2-yltetrazol-1-yl)phenyl] N-(1,3-thiazol-2-ylmethyl)carbamate
CID 122635615
[3-(4-methylphenyl)-5-(5-propan-2-yltetrazol-1-yl)phenyl] N-[(2-ethylpyrazol-3-yl)methyl]carbamate
CID 122635622
[3-(4-methylphenyl)-5-(5-propan-2-yltetrazol-1-yl)phenyl] N-[1-(hydroxymethyl)cyclopropyl]carbamate
CID 122505965

Frequently Asked Questions

What is the IUPAC name of [3-(5-ethyltetrazol-1-yl)-5-(4-methylphenyl)phenyl] N-[2-(2-hydroxyethoxy)ethyl]carbamate?
The IUPAC name of [3-(5-ethyltetrazol-1-yl)-5-(4-methylphenyl)phenyl] N-[2-(2-hydroxyethoxy)ethyl]carbamate (CID 122505918) is [3-(5-ethyltetrazol-1-yl)-5-(4-methylphenyl)phenyl] N-[2-(2-hydroxyethoxy)ethyl]carbamate.
What is the SMILES notation for [3-(5-ethyltetrazol-1-yl)-5-(4-methylphenyl)phenyl] N-[2-(2-hydroxyethoxy)ethyl]carbamate?
The canonical SMILES for [3-(5-ethyltetrazol-1-yl)-5-(4-methylphenyl)phenyl] N-[2-(2-hydroxyethoxy)ethyl]carbamate is CCc1nnnn1-c1cc(OC(=O)NCCOCCO)cc(-c2ccc(C)cc2)c1.
What is the InChIKey of [3-(5-ethyltetrazol-1-yl)-5-(4-methylphenyl)phenyl] N-[2-(2-hydroxyethoxy)ethyl]carbamate?
The InChIKey is MMZKVDRKWTXUQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O4/c1-3-20-23-24-25-26(20)18-12-17(16-6-4-15(2)5-7-16)13-19(14-18)30-21(28)22-8-10-29-11-9-27/h4-7,12-14,27H,3,8-11H2,1-2H3,(H,22,28).
What are the key properties of [3-(5-ethyltetrazol-1-yl)-5-(4-methylphenyl)phenyl] N-[2-(2-hydroxyethoxy)ethyl]carbamate?
[3-(5-ethyltetrazol-1-yl)-5-(4-methylphenyl)phenyl] N-[2-(2-hydroxyethoxy)ethyl]carbamate has a molecular weight of 411.46 g/mol, XLogP of 2.30, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-ethyltetrazol-1-yl)-5-(4-methylphenyl)phenyl] N-[2-(2-hydroxyethoxy)ethyl]carbamate is sourced from PubChem (CID 122505918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).