2-[5-[(5-bromo-2-methoxyphenyl)methyl]tetrazol-1-yl]-N-methyl-N-(1-phenylethyl)acetamide

C20H22BrN5O2 — CID 102563822

IUPAC2-[5-[(5-bromo-2-methoxyphenyl)methyl]tetrazol-1-yl]-N-methyl-N-(1-phenylethyl)acetamide
SMILESCOc1ccc(Br)cc1Cc1nnnn1CC(=O)N(C)C(C)c1ccccc1
InChIInChI=1S/C20H22BrN5O2/c1-14(15-7-5-4-6-8-15)25(2)20(27)13-26-19(22-23-24-26)12-16-11-17(21)9-10-18(16)28-3/h4-11,14H,12-13H2,1-3H3
InChIKeySLEZCZBNWMHKPD-UHFFFAOYSA-N
MW444.33 g/mol
LogP3.25
Rot. Bonds7

About 2-[5-[(5-bromo-2-methoxyphenyl)methyl]tetrazol-1-yl]-N-methyl-N-(1-phenylethyl)acetamide

2-[5-[(5-bromo-2-methoxyphenyl)methyl]tetrazol-1-yl]-N-methyl-N-(1-phenylethyl)acetamide (PubChem CID 102563822) has the molecular formula C20H22BrN5O2 and a molecular weight of 444.33 g/mol. Its IUPAC name is 2-[5-[(5-bromo-2-methoxyphenyl)methyl]tetrazol-1-yl]-N-methyl-N-(1-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[5-[(5-bromo-2-methoxyphenyl)methyl]tetrazol-1-yl]-N-methyl-N-(1-phenylethyl)acetamide
PubChem CID102563822
Molecular FormulaC20H22BrN5O2
Molecular Weight444.33 g/mol
Exact Mass443.10
IUPAC Name2-[5-[(5-bromo-2-methoxyphenyl)methyl]tetrazol-1-yl]-N-methyl-N-(1-phenylethyl)acetamide
SMILESCOc1ccc(Br)cc1Cc1nnnn1CC(=O)N(C)C(C)c1ccccc1
InChIInChI=1S/C20H22BrN5O2/c1-14(15-7-5-4-6-8-15)25(2)20(27)13-26-19(22-23-24-26)12-16-11-17(21)9-10-18(16)28-3/h4-11,14H,12-13H2,1-3H3
InChIKeySLEZCZBNWMHKPD-UHFFFAOYSA-N
XLogP3.25
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.33
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(5-bromo-2-methoxyphenyl)methyl]tetrazol-1-yl]-N-methyl-N-(1-phenylethyl)acetamide?
The IUPAC name of 2-[5-[(5-bromo-2-methoxyphenyl)methyl]tetrazol-1-yl]-N-methyl-N-(1-phenylethyl)acetamide (CID 102563822) is 2-[5-[(5-bromo-2-methoxyphenyl)methyl]tetrazol-1-yl]-N-methyl-N-(1-phenylethyl)acetamide.
What is the SMILES notation for 2-[5-[(5-bromo-2-methoxyphenyl)methyl]tetrazol-1-yl]-N-methyl-N-(1-phenylethyl)acetamide?
The canonical SMILES for 2-[5-[(5-bromo-2-methoxyphenyl)methyl]tetrazol-1-yl]-N-methyl-N-(1-phenylethyl)acetamide is COc1ccc(Br)cc1Cc1nnnn1CC(=O)N(C)C(C)c1ccccc1.
What is the InChIKey of 2-[5-[(5-bromo-2-methoxyphenyl)methyl]tetrazol-1-yl]-N-methyl-N-(1-phenylethyl)acetamide?
The InChIKey is SLEZCZBNWMHKPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN5O2/c1-14(15-7-5-4-6-8-15)25(2)20(27)13-26-19(22-23-24-26)12-16-11-17(21)9-10-18(16)28-3/h4-11,14H,12-13H2,1-3H3.
What are the key properties of 2-[5-[(5-bromo-2-methoxyphenyl)methyl]tetrazol-1-yl]-N-methyl-N-(1-phenylethyl)acetamide?
2-[5-[(5-bromo-2-methoxyphenyl)methyl]tetrazol-1-yl]-N-methyl-N-(1-phenylethyl)acetamide has a molecular weight of 444.33 g/mol, XLogP of 3.25, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(5-bromo-2-methoxyphenyl)methyl]tetrazol-1-yl]-N-methyl-N-(1-phenylethyl)acetamide is sourced from PubChem (CID 102563822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).