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

C22H27N5O3 — CID 122505945

IUPAC[3-(4-methylphenyl)-5-(5-propyltetrazol-1-yl)phenyl] N-[(2R)-1-methoxypropan-2-yl]carbamate
SMILESCCCc1nnnn1-c1cc(OC(=O)N[C@H](C)COC)cc(-c2ccc(C)cc2)c1
InChIInChI=1S/C22H27N5O3/c1-5-6-21-24-25-26-27(21)19-11-18(17-9-7-15(2)8-10-17)12-20(13-19)30-22(28)23-16(3)14-29-4/h7-13,16H,5-6,14H2,1-4H3,(H,23,28)/t16-/m1/s1
InChIKeyMIWVWUJXRFSQPL-MRXNPFEDSA-N
MW409.49 g/mol
LogP3.71
Rot. Bonds8

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

[3-(4-methylphenyl)-5-(5-propyltetrazol-1-yl)phenyl] N-[(2R)-1-methoxypropan-2-yl]carbamate (PubChem CID 122505945) has the molecular formula C22H27N5O3 and a molecular weight of 409.49 g/mol. Its IUPAC name is [3-(4-methylphenyl)-5-(5-propyltetrazol-1-yl)phenyl] N-[(2R)-1-methoxypropan-2-yl]carbamate.

Molecular Properties

Compound Name[3-(4-methylphenyl)-5-(5-propyltetrazol-1-yl)phenyl] N-[(2R)-1-methoxypropan-2-yl]carbamate
PubChem CID122505945
Molecular FormulaC22H27N5O3
Molecular Weight409.49 g/mol
Exact Mass409.21
IUPAC Name[3-(4-methylphenyl)-5-(5-propyltetrazol-1-yl)phenyl] N-[(2R)-1-methoxypropan-2-yl]carbamate
SMILESCCCc1nnnn1-c1cc(OC(=O)N[C@H](C)COC)cc(-c2ccc(C)cc2)c1
InChIInChI=1S/C22H27N5O3/c1-5-6-21-24-25-26-27(21)19-11-18(17-9-7-15(2)8-10-17)12-20(13-19)30-22(28)23-16(3)14-29-4/h7-13,16H,5-6,14H2,1-4H3,(H,23,28)/t16-/m1/s1
InChIKeyMIWVWUJXRFSQPL-MRXNPFEDSA-N
XLogP3.71
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-[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-hydroxypropan-2-yl)carbamate
CID 122505872
[3-(2-chloro-4-fluorophenyl)-5-(5-ethyltetrazol-1-yl)phenyl] N-(1-methoxypropan-2-yl)carbamate
CID 122505937
[3-(2-chloro-4-methylphenyl)-5-(5-propan-2-yltetrazol-1-yl)phenyl] N-[(2R)-1-methoxypropan-2-yl]carbamate
CID 122505879
[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-(ethoxymethyl)tetrazol-1-yl]-5-(4-methylphenyl)phenyl] N-(1-morpholin-4-ylpropan-2-yl)carbamate
CID 122505964
[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-[2-(2-hydroxyethoxy)ethyl]carbamate
CID 122505918
3-(4-methylphenyl)-5-(5-propyltetrazol-1-yl)benzoic acid
CID 69004448
[3-(2-fluoro-4-methylphenyl)-5-(5-propyltetrazol-1-yl)phenyl] N-(1-pyridin-2-ylethyl)carbamate
CID 122635710

Frequently Asked Questions

What is the IUPAC name of [3-(4-methylphenyl)-5-(5-propyltetrazol-1-yl)phenyl] N-[(2R)-1-methoxypropan-2-yl]carbamate?
The IUPAC name of [3-(4-methylphenyl)-5-(5-propyltetrazol-1-yl)phenyl] N-[(2R)-1-methoxypropan-2-yl]carbamate (CID 122505945) is [3-(4-methylphenyl)-5-(5-propyltetrazol-1-yl)phenyl] N-[(2R)-1-methoxypropan-2-yl]carbamate.
What is the SMILES notation for [3-(4-methylphenyl)-5-(5-propyltetrazol-1-yl)phenyl] N-[(2R)-1-methoxypropan-2-yl]carbamate?
The canonical SMILES for [3-(4-methylphenyl)-5-(5-propyltetrazol-1-yl)phenyl] N-[(2R)-1-methoxypropan-2-yl]carbamate is CCCc1nnnn1-c1cc(OC(=O)N[C@H](C)COC)cc(-c2ccc(C)cc2)c1.
What is the InChIKey of [3-(4-methylphenyl)-5-(5-propyltetrazol-1-yl)phenyl] N-[(2R)-1-methoxypropan-2-yl]carbamate?
The InChIKey is MIWVWUJXRFSQPL-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H27N5O3/c1-5-6-21-24-25-26-27(21)19-11-18(17-9-7-15(2)8-10-17)12-20(13-19)30-22(28)23-16(3)14-29-4/h7-13,16H,5-6,14H2,1-4H3,(H,23,28)/t16-/m1/s1.
What are the key properties of [3-(4-methylphenyl)-5-(5-propyltetrazol-1-yl)phenyl] N-[(2R)-1-methoxypropan-2-yl]carbamate?
[3-(4-methylphenyl)-5-(5-propyltetrazol-1-yl)phenyl] N-[(2R)-1-methoxypropan-2-yl]carbamate has a molecular weight of 409.49 g/mol, XLogP of 3.71, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methylphenyl)-5-(5-propyltetrazol-1-yl)phenyl] N-[(2R)-1-methoxypropan-2-yl]carbamate is sourced from PubChem (CID 122505945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).