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

C21H25N5O4 — CID 122505841

IUPAC[3-[5-(methoxymethyl)tetrazol-1-yl]-5-(4-methylphenyl)phenyl] N-(1-methoxypropan-2-yl)carbamate
SMILESCOCc1nnnn1-c1cc(OC(=O)NC(C)COC)cc(-c2ccc(C)cc2)c1
InChIInChI=1S/C21H25N5O4/c1-14-5-7-16(8-6-14)17-9-18(26-20(13-29-4)23-24-25-26)11-19(10-17)30-21(27)22-15(2)12-28-3/h5-11,15H,12-13H2,1-4H3,(H,22,27)
InChIKeySQXWWDWCPINDMS-UHFFFAOYSA-N
MW411.46 g/mol
LogP2.91
Rot. Bonds8

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

[3-[5-(methoxymethyl)tetrazol-1-yl]-5-(4-methylphenyl)phenyl] N-(1-methoxypropan-2-yl)carbamate (PubChem CID 122505841) has the molecular formula C21H25N5O4 and a molecular weight of 411.46 g/mol. Its IUPAC name is [3-[5-(methoxymethyl)tetrazol-1-yl]-5-(4-methylphenyl)phenyl] N-(1-methoxypropan-2-yl)carbamate.

Molecular Properties

Compound Name[3-[5-(methoxymethyl)tetrazol-1-yl]-5-(4-methylphenyl)phenyl] N-(1-methoxypropan-2-yl)carbamate
PubChem CID122505841
Molecular FormulaC21H25N5O4
Molecular Weight411.46 g/mol
Exact Mass411.19
IUPAC Name[3-[5-(methoxymethyl)tetrazol-1-yl]-5-(4-methylphenyl)phenyl] N-(1-methoxypropan-2-yl)carbamate
SMILESCOCc1nnnn1-c1cc(OC(=O)NC(C)COC)cc(-c2ccc(C)cc2)c1
InChIInChI=1S/C21H25N5O4/c1-14-5-7-16(8-6-14)17-9-18(26-20(13-29-4)23-24-25-26)11-19(10-17)30-21(27)22-15(2)12-28-3/h5-11,15H,12-13H2,1-4H3,(H,22,27)
InChIKeySQXWWDWCPINDMS-UHFFFAOYSA-N
XLogP2.91
TPSA100.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[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-(ethoxymethyl)tetrazol-1-yl]-5-(4-methylphenyl)phenyl] N-(1-hydroxypropan-2-yl)carbamate
CID 122505872
[3-(2-chloro-4-methylphenyl)-5-(5-propan-2-yltetrazol-1-yl)phenyl] N-[(2R)-1-methoxypropan-2-yl]carbamate
CID 122505879
[3-[5-(ethoxymethyl)tetrazol-1-yl]-5-(4-methylphenyl)phenyl] N-(1-morpholin-4-ylpropan-2-yl)carbamate
CID 122505964
[3-(2-chloro-4-fluorophenyl)-5-(5-ethyltetrazol-1-yl)phenyl] N-(1-methoxypropan-2-yl)carbamate
CID 122505937
[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-(1-hydroxy-2-methylpropan-2-yl)carbamate
CID 122505839
[3-(4-methylphenyl)-5-(5-propan-2-yltetrazol-1-yl)phenyl] N-[(3S)-3-hydroxybutan-2-yl]carbamate
CID 122505843
[3-(5-ethyltetrazol-1-yl)-5-(4-methylphenyl)phenyl] N-[2-(2-hydroxyethoxy)ethyl]carbamate
CID 122505918
[3-(4-chloro-2-fluorophenyl)-5-(5-propan-2-yltetrazol-1-yl)phenyl] N-[(2R)-1-methoxypropan-2-yl]carbamate
CID 122505921

Frequently Asked Questions

What is the IUPAC name of [3-[5-(methoxymethyl)tetrazol-1-yl]-5-(4-methylphenyl)phenyl] N-(1-methoxypropan-2-yl)carbamate?
The IUPAC name of [3-[5-(methoxymethyl)tetrazol-1-yl]-5-(4-methylphenyl)phenyl] N-(1-methoxypropan-2-yl)carbamate (CID 122505841) is [3-[5-(methoxymethyl)tetrazol-1-yl]-5-(4-methylphenyl)phenyl] N-(1-methoxypropan-2-yl)carbamate.
What is the SMILES notation for [3-[5-(methoxymethyl)tetrazol-1-yl]-5-(4-methylphenyl)phenyl] N-(1-methoxypropan-2-yl)carbamate?
The canonical SMILES for [3-[5-(methoxymethyl)tetrazol-1-yl]-5-(4-methylphenyl)phenyl] N-(1-methoxypropan-2-yl)carbamate is COCc1nnnn1-c1cc(OC(=O)NC(C)COC)cc(-c2ccc(C)cc2)c1.
What is the InChIKey of [3-[5-(methoxymethyl)tetrazol-1-yl]-5-(4-methylphenyl)phenyl] N-(1-methoxypropan-2-yl)carbamate?
The InChIKey is SQXWWDWCPINDMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O4/c1-14-5-7-16(8-6-14)17-9-18(26-20(13-29-4)23-24-25-26)11-19(10-17)30-21(27)22-15(2)12-28-3/h5-11,15H,12-13H2,1-4H3,(H,22,27).
What are the key properties of [3-[5-(methoxymethyl)tetrazol-1-yl]-5-(4-methylphenyl)phenyl] N-(1-methoxypropan-2-yl)carbamate?
[3-[5-(methoxymethyl)tetrazol-1-yl]-5-(4-methylphenyl)phenyl] N-(1-methoxypropan-2-yl)carbamate has a molecular weight of 411.46 g/mol, XLogP of 2.91, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-(methoxymethyl)tetrazol-1-yl]-5-(4-methylphenyl)phenyl] N-(1-methoxypropan-2-yl)carbamate is sourced from PubChem (CID 122505841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).