1-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-N-[(4-methylphenyl)methyl]-1-(1H-pyrrol-2-yl)methanamine

C21H19BrN4O — CID 86287981

IUPAC1-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-N-[(4-methylphenyl)methyl]-1-(1H-pyrrol-2-yl)methanamine
SMILESCc1ccc(CNC(c2ccc[nH]2)c2nnc(-c3ccc(Br)cc3)o2)cc1
InChIInChI=1S/C21H19BrN4O/c1-14-4-6-15(7-5-14)13-24-19(18-3-2-12-23-18)21-26-25-20(27-21)16-8-10-17(22)11-9-16/h2-12,19,23-24H,13H2,1H3
InChIKeyXVFKZHSVWQGWBF-UHFFFAOYSA-N
MW423.31 g/mol
LogP5.01
Rot. Bonds6

About 1-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-N-[(4-methylphenyl)methyl]-1-(1H-pyrrol-2-yl)methanamine

1-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-N-[(4-methylphenyl)methyl]-1-(1H-pyrrol-2-yl)methanamine (PubChem CID 86287981) has the molecular formula C21H19BrN4O and a molecular weight of 423.31 g/mol. Its IUPAC name is 1-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-N-[(4-methylphenyl)methyl]-1-(1H-pyrrol-2-yl)methanamine.

Molecular Properties

Compound Name1-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-N-[(4-methylphenyl)methyl]-1-(1H-pyrrol-2-yl)methanamine
PubChem CID86287981
Molecular FormulaC21H19BrN4O
Molecular Weight423.31 g/mol
Exact Mass422.07
IUPAC Name1-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-N-[(4-methylphenyl)methyl]-1-(1H-pyrrol-2-yl)methanamine
SMILESCc1ccc(CNC(c2ccc[nH]2)c2nnc(-c3ccc(Br)cc3)o2)cc1
InChIInChI=1S/C21H19BrN4O/c1-14-4-6-15(7-5-14)13-24-19(18-3-2-12-23-18)21-26-25-20(27-21)16-8-10-17(22)11-9-16/h2-12,19,23-24H,13H2,1H3
InChIKeyXVFKZHSVWQGWBF-UHFFFAOYSA-N
XLogP5.01
TPSA66.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.31
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-N-[(4-methylphenyl)methyl]-1-(1H-pyrrol-2-yl)methanamine?
The IUPAC name of 1-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-N-[(4-methylphenyl)methyl]-1-(1H-pyrrol-2-yl)methanamine (CID 86287981) is 1-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-N-[(4-methylphenyl)methyl]-1-(1H-pyrrol-2-yl)methanamine.
What is the SMILES notation for 1-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-N-[(4-methylphenyl)methyl]-1-(1H-pyrrol-2-yl)methanamine?
The canonical SMILES for 1-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-N-[(4-methylphenyl)methyl]-1-(1H-pyrrol-2-yl)methanamine is Cc1ccc(CNC(c2ccc[nH]2)c2nnc(-c3ccc(Br)cc3)o2)cc1.
What is the InChIKey of 1-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-N-[(4-methylphenyl)methyl]-1-(1H-pyrrol-2-yl)methanamine?
The InChIKey is XVFKZHSVWQGWBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN4O/c1-14-4-6-15(7-5-14)13-24-19(18-3-2-12-23-18)21-26-25-20(27-21)16-8-10-17(22)11-9-16/h2-12,19,23-24H,13H2,1H3.
What are the key properties of 1-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-N-[(4-methylphenyl)methyl]-1-(1H-pyrrol-2-yl)methanamine?
1-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-N-[(4-methylphenyl)methyl]-1-(1H-pyrrol-2-yl)methanamine has a molecular weight of 423.31 g/mol, XLogP of 5.01, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-N-[(4-methylphenyl)methyl]-1-(1H-pyrrol-2-yl)methanamine is sourced from PubChem (CID 86287981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).