methyl 4-[[(1-bromocyclopropyl)methylamino]-[1-(2-ethyl-6-methylphenyl)tetrazol-5-yl]methyl]-5-methylfuran-2-carboxylate

C22H26BrN5O3 — CID 166395734

IUPACmethyl 4-[[(1-bromocyclopropyl)methylamino]-[1-(2-ethyl-6-methylphenyl)tetrazol-5-yl]methyl]-5-methylfuran-2-carboxylate
SMILESCCc1cccc(C)c1-n1nnnc1C(NCC1(Br)CC1)c1cc(C(=O)OC)oc1C
InChIInChI=1S/C22H26BrN5O3/c1-5-15-8-6-7-13(2)19(15)28-20(25-26-27-28)18(24-12-22(23)9-10-22)16-11-17(21(29)30-4)31-14(16)3/h6-8,11,18,24H,5,9-10,12H2,1-4H3
InChIKeyUOAZGHYQURXWOP-UHFFFAOYSA-N
MW488.39 g/mol
LogP3.83
Rot. Bonds8

About methyl 4-[[(1-bromocyclopropyl)methylamino]-[1-(2-ethyl-6-methylphenyl)tetrazol-5-yl]methyl]-5-methylfuran-2-carboxylate

methyl 4-[[(1-bromocyclopropyl)methylamino]-[1-(2-ethyl-6-methylphenyl)tetrazol-5-yl]methyl]-5-methylfuran-2-carboxylate (PubChem CID 166395734) has the molecular formula C22H26BrN5O3 and a molecular weight of 488.39 g/mol. Its IUPAC name is methyl 4-[[(1-bromocyclopropyl)methylamino]-[1-(2-ethyl-6-methylphenyl)tetrazol-5-yl]methyl]-5-methylfuran-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[(1-bromocyclopropyl)methylamino]-[1-(2-ethyl-6-methylphenyl)tetrazol-5-yl]methyl]-5-methylfuran-2-carboxylate
PubChem CID166395734
Molecular FormulaC22H26BrN5O3
Molecular Weight488.39 g/mol
Exact Mass487.12
IUPAC Namemethyl 4-[[(1-bromocyclopropyl)methylamino]-[1-(2-ethyl-6-methylphenyl)tetrazol-5-yl]methyl]-5-methylfuran-2-carboxylate
SMILESCCc1cccc(C)c1-n1nnnc1C(NCC1(Br)CC1)c1cc(C(=O)OC)oc1C
InChIInChI=1S/C22H26BrN5O3/c1-5-15-8-6-7-13(2)19(15)28-20(25-26-27-28)18(24-12-22(23)9-10-22)16-11-17(21(29)30-4)31-14(16)3/h6-8,11,18,24H,5,9-10,12H2,1-4H3
InChIKeyUOAZGHYQURXWOP-UHFFFAOYSA-N
XLogP3.83
TPSA95.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.39
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(1-bromocyclopropyl)methylamino]-[1-(2-ethyl-6-methylphenyl)tetrazol-5-yl]methyl]-5-methylfuran-2-carboxylate?
The IUPAC name of methyl 4-[[(1-bromocyclopropyl)methylamino]-[1-(2-ethyl-6-methylphenyl)tetrazol-5-yl]methyl]-5-methylfuran-2-carboxylate (CID 166395734) is methyl 4-[[(1-bromocyclopropyl)methylamino]-[1-(2-ethyl-6-methylphenyl)tetrazol-5-yl]methyl]-5-methylfuran-2-carboxylate.
What is the SMILES notation for methyl 4-[[(1-bromocyclopropyl)methylamino]-[1-(2-ethyl-6-methylphenyl)tetrazol-5-yl]methyl]-5-methylfuran-2-carboxylate?
The canonical SMILES for methyl 4-[[(1-bromocyclopropyl)methylamino]-[1-(2-ethyl-6-methylphenyl)tetrazol-5-yl]methyl]-5-methylfuran-2-carboxylate is CCc1cccc(C)c1-n1nnnc1C(NCC1(Br)CC1)c1cc(C(=O)OC)oc1C.
What is the InChIKey of methyl 4-[[(1-bromocyclopropyl)methylamino]-[1-(2-ethyl-6-methylphenyl)tetrazol-5-yl]methyl]-5-methylfuran-2-carboxylate?
The InChIKey is UOAZGHYQURXWOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrN5O3/c1-5-15-8-6-7-13(2)19(15)28-20(25-26-27-28)18(24-12-22(23)9-10-22)16-11-17(21(29)30-4)31-14(16)3/h6-8,11,18,24H,5,9-10,12H2,1-4H3.
What are the key properties of methyl 4-[[(1-bromocyclopropyl)methylamino]-[1-(2-ethyl-6-methylphenyl)tetrazol-5-yl]methyl]-5-methylfuran-2-carboxylate?
methyl 4-[[(1-bromocyclopropyl)methylamino]-[1-(2-ethyl-6-methylphenyl)tetrazol-5-yl]methyl]-5-methylfuran-2-carboxylate has a molecular weight of 488.39 g/mol, XLogP of 3.83, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(1-bromocyclopropyl)methylamino]-[1-(2-ethyl-6-methylphenyl)tetrazol-5-yl]methyl]-5-methylfuran-2-carboxylate is sourced from PubChem (CID 166395734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).