[3-[5-(ethoxymethyl)tetrazol-1-yl]-5-(4-methylphenyl)phenyl] N-(1-hydroxypropan-2-yl)carbamate

C21H25N5O4 — CID 122505872

IUPAC[3-[5-(ethoxymethyl)tetrazol-1-yl]-5-(4-methylphenyl)phenyl] N-(1-hydroxypropan-2-yl)carbamate
SMILESCCOCc1nnnn1-c1cc(OC(=O)NC(C)CO)cc(-c2ccc(C)cc2)c1
InChIInChI=1S/C21H25N5O4/c1-4-29-13-20-23-24-25-26(20)18-9-17(16-7-5-14(2)6-8-16)10-19(11-18)30-21(28)22-15(3)12-27/h5-11,15,27H,4,12-13H2,1-3H3,(H,22,28)
InChIKeyYVVMSYNDAOSYQJ-UHFFFAOYSA-N
MW411.46 g/mol
LogP2.64
Rot. Bonds8

About [3-[5-(ethoxymethyl)tetrazol-1-yl]-5-(4-methylphenyl)phenyl] N-(1-hydroxypropan-2-yl)carbamate

[3-[5-(ethoxymethyl)tetrazol-1-yl]-5-(4-methylphenyl)phenyl] N-(1-hydroxypropan-2-yl)carbamate (PubChem CID 122505872) has the molecular formula C21H25N5O4 and a molecular weight of 411.46 g/mol. Its IUPAC name is [3-[5-(ethoxymethyl)tetrazol-1-yl]-5-(4-methylphenyl)phenyl] N-(1-hydroxypropan-2-yl)carbamate.

Molecular Properties

Compound Name[3-[5-(ethoxymethyl)tetrazol-1-yl]-5-(4-methylphenyl)phenyl] N-(1-hydroxypropan-2-yl)carbamate
PubChem CID122505872
Molecular FormulaC21H25N5O4
Molecular Weight411.46 g/mol
Exact Mass411.19
IUPAC Name[3-[5-(ethoxymethyl)tetrazol-1-yl]-5-(4-methylphenyl)phenyl] N-(1-hydroxypropan-2-yl)carbamate
SMILESCCOCc1nnnn1-c1cc(OC(=O)NC(C)CO)cc(-c2ccc(C)cc2)c1
InChIInChI=1S/C21H25N5O4/c1-4-29-13-20-23-24-25-26(20)18-9-17(16-7-5-14(2)6-8-16)10-19(11-18)30-21(28)22-15(3)12-27/h5-11,15,27H,4,12-13H2,1-3H3,(H,22,28)
InChIKeyYVVMSYNDAOSYQJ-UHFFFAOYSA-N
XLogP2.64
TPSA111.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[3-[5-(ethoxymethyl)tetrazol-1-yl]-5-(4-methylphenyl)phenyl] N-(1-morpholin-4-ylpropan-2-yl)carbamate
CID 122505964
[3-[5-(methoxymethyl)tetrazol-1-yl]-5-(4-methylphenyl)phenyl] N-(1-methoxypropan-2-yl)carbamate
CID 122505841
[3-(5-ethyltetrazol-1-yl)-5-(4-methylphenyl)phenyl] N-[(2R)-1-methoxypropan-2-yl]carbamate
CID 122505838
[3-(4-methylphenyl)-5-(5-propyltetrazol-1-yl)phenyl] N-[(2R)-1-methoxypropan-2-yl]carbamate
CID 122505945
[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-pyridazin-3-ylethyl)carbamate
CID 122635642
[3-(5-ethyltetrazol-1-yl)-5-(4-methylphenyl)phenyl] N-[2-(2-hydroxyethoxy)ethyl]carbamate
CID 122505918
[3-(5-ethyltetrazol-1-yl)-5-(4-methylphenyl)phenyl] N-(1-hydroxy-2-methylpropan-2-yl)carbamate
CID 122505839
[3-(2-fluoro-4-methylphenyl)-5-[5-(1-hydroxyethyl)tetrazol-1-yl]phenyl] N-[(2S)-1-hydroxypropan-2-yl]carbamate
CID 122505923
[3-(5-ethyltetrazol-1-yl)-5-(4-methylphenyl)phenyl] N-[1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)ethyl]carbamate
CID 122505851
[3-(4-methylphenyl)-5-(5-propan-2-yltetrazol-1-yl)phenyl] N-[(3S)-3-hydroxybutan-2-yl]carbamate
CID 122505843
[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-(ethoxymethyl)tetrazol-1-yl]-5-(4-methylphenyl)phenyl] N-(1-hydroxypropan-2-yl)carbamate?
The IUPAC name of [3-[5-(ethoxymethyl)tetrazol-1-yl]-5-(4-methylphenyl)phenyl] N-(1-hydroxypropan-2-yl)carbamate (CID 122505872) is [3-[5-(ethoxymethyl)tetrazol-1-yl]-5-(4-methylphenyl)phenyl] N-(1-hydroxypropan-2-yl)carbamate.
What is the SMILES notation for [3-[5-(ethoxymethyl)tetrazol-1-yl]-5-(4-methylphenyl)phenyl] N-(1-hydroxypropan-2-yl)carbamate?
The canonical SMILES for [3-[5-(ethoxymethyl)tetrazol-1-yl]-5-(4-methylphenyl)phenyl] N-(1-hydroxypropan-2-yl)carbamate is CCOCc1nnnn1-c1cc(OC(=O)NC(C)CO)cc(-c2ccc(C)cc2)c1.
What is the InChIKey of [3-[5-(ethoxymethyl)tetrazol-1-yl]-5-(4-methylphenyl)phenyl] N-(1-hydroxypropan-2-yl)carbamate?
The InChIKey is YVVMSYNDAOSYQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O4/c1-4-29-13-20-23-24-25-26(20)18-9-17(16-7-5-14(2)6-8-16)10-19(11-18)30-21(28)22-15(3)12-27/h5-11,15,27H,4,12-13H2,1-3H3,(H,22,28).
What are the key properties of [3-[5-(ethoxymethyl)tetrazol-1-yl]-5-(4-methylphenyl)phenyl] N-(1-hydroxypropan-2-yl)carbamate?
[3-[5-(ethoxymethyl)tetrazol-1-yl]-5-(4-methylphenyl)phenyl] N-(1-hydroxypropan-2-yl)carbamate has a molecular weight of 411.46 g/mol, XLogP of 2.64, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-(ethoxymethyl)tetrazol-1-yl]-5-(4-methylphenyl)phenyl] N-(1-hydroxypropan-2-yl)carbamate is sourced from PubChem (CID 122505872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).