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

C21H25N5O3 — CID 122505838

IUPAC[3-(5-ethyltetrazol-1-yl)-5-(4-methylphenyl)phenyl] N-[(2R)-1-methoxypropan-2-yl]carbamate
SMILESCCc1nnnn1-c1cc(OC(=O)N[C@H](C)COC)cc(-c2ccc(C)cc2)c1
InChIInChI=1S/C21H25N5O3/c1-5-20-23-24-25-26(20)18-10-17(16-8-6-14(2)7-9-16)11-19(12-18)29-21(27)22-15(3)13-28-4/h6-12,15H,5,13H2,1-4H3,(H,22,27)/t15-/m1/s1
InChIKeyRUQPLHOFKHCKRO-OAHLLOKOSA-N
MW395.46 g/mol
LogP3.32
Rot. Bonds7

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

[3-(5-ethyltetrazol-1-yl)-5-(4-methylphenyl)phenyl] N-[(2R)-1-methoxypropan-2-yl]carbamate (PubChem CID 122505838) has the molecular formula C21H25N5O3 and a molecular weight of 395.46 g/mol. Its IUPAC name is [3-(5-ethyltetrazol-1-yl)-5-(4-methylphenyl)phenyl] N-[(2R)-1-methoxypropan-2-yl]carbamate.

Molecular Properties

Compound Name[3-(5-ethyltetrazol-1-yl)-5-(4-methylphenyl)phenyl] N-[(2R)-1-methoxypropan-2-yl]carbamate
PubChem CID122505838
Molecular FormulaC21H25N5O3
Molecular Weight395.46 g/mol
Exact Mass395.20
IUPAC Name[3-(5-ethyltetrazol-1-yl)-5-(4-methylphenyl)phenyl] N-[(2R)-1-methoxypropan-2-yl]carbamate
SMILESCCc1nnnn1-c1cc(OC(=O)N[C@H](C)COC)cc(-c2ccc(C)cc2)c1
InChIInChI=1S/C21H25N5O3/c1-5-20-23-24-25-26(20)18-10-17(16-8-6-14(2)7-9-16)11-19(12-18)29-21(27)22-15(3)13-28-4/h6-12,15H,5,13H2,1-4H3,(H,22,27)/t15-/m1/s1
InChIKeyRUQPLHOFKHCKRO-OAHLLOKOSA-N
XLogP3.32
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-(5-ethyltetrazol-1-yl)-5-(4-methylphenyl)phenyl] N-[(2R)-1-methoxypropan-2-yl]carbamate?
The IUPAC name of [3-(5-ethyltetrazol-1-yl)-5-(4-methylphenyl)phenyl] N-[(2R)-1-methoxypropan-2-yl]carbamate (CID 122505838) is [3-(5-ethyltetrazol-1-yl)-5-(4-methylphenyl)phenyl] N-[(2R)-1-methoxypropan-2-yl]carbamate.
What is the SMILES notation for [3-(5-ethyltetrazol-1-yl)-5-(4-methylphenyl)phenyl] N-[(2R)-1-methoxypropan-2-yl]carbamate?
The canonical SMILES for [3-(5-ethyltetrazol-1-yl)-5-(4-methylphenyl)phenyl] N-[(2R)-1-methoxypropan-2-yl]carbamate is CCc1nnnn1-c1cc(OC(=O)N[C@H](C)COC)cc(-c2ccc(C)cc2)c1.
What is the InChIKey of [3-(5-ethyltetrazol-1-yl)-5-(4-methylphenyl)phenyl] N-[(2R)-1-methoxypropan-2-yl]carbamate?
The InChIKey is RUQPLHOFKHCKRO-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H25N5O3/c1-5-20-23-24-25-26(20)18-10-17(16-8-6-14(2)7-9-16)11-19(12-18)29-21(27)22-15(3)13-28-4/h6-12,15H,5,13H2,1-4H3,(H,22,27)/t15-/m1/s1.
What are the key properties of [3-(5-ethyltetrazol-1-yl)-5-(4-methylphenyl)phenyl] N-[(2R)-1-methoxypropan-2-yl]carbamate?
[3-(5-ethyltetrazol-1-yl)-5-(4-methylphenyl)phenyl] N-[(2R)-1-methoxypropan-2-yl]carbamate has a molecular weight of 395.46 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-ethyltetrazol-1-yl)-5-(4-methylphenyl)phenyl] N-[(2R)-1-methoxypropan-2-yl]carbamate is sourced from PubChem (CID 122505838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).