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

C20H17BrN4O — CID 90671391

IUPACN-benzyl-1-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-1-(1H-pyrrol-2-yl)methanamine
SMILESBrc1ccc(-c2nnc(C(NCc3ccccc3)c3ccc[nH]3)o2)cc1
InChIInChI=1S/C20H17BrN4O/c21-16-10-8-15(9-11-16)19-24-25-20(26-19)18(17-7-4-12-22-17)23-13-14-5-2-1-3-6-14/h1-12,18,22-23H,13H2
InChIKeyOTENTFSNOVQGTF-UHFFFAOYSA-N
MW409.29 g/mol
LogP4.71
Rot. Bonds6

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

N-benzyl-1-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-1-(1H-pyrrol-2-yl)methanamine (PubChem CID 90671391) has the molecular formula C20H17BrN4O and a molecular weight of 409.29 g/mol. Its IUPAC name is N-benzyl-1-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-1-(1H-pyrrol-2-yl)methanamine.

Molecular Properties

Compound NameN-benzyl-1-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-1-(1H-pyrrol-2-yl)methanamine
PubChem CID90671391
Molecular FormulaC20H17BrN4O
Molecular Weight409.29 g/mol
Exact Mass408.06
IUPAC NameN-benzyl-1-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-1-(1H-pyrrol-2-yl)methanamine
SMILESBrc1ccc(-c2nnc(C(NCc3ccccc3)c3ccc[nH]3)o2)cc1
InChIInChI=1S/C20H17BrN4O/c21-16-10-8-15(9-11-16)19-24-25-20(26-19)18(17-7-4-12-22-17)23-13-14-5-2-1-3-6-14/h1-12,18,22-23H,13H2
InChIKeyOTENTFSNOVQGTF-UHFFFAOYSA-N
XLogP4.71
TPSA66.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.29
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-1-(1H-pyrrol-2-yl)methanamine?
The IUPAC name of N-benzyl-1-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-1-(1H-pyrrol-2-yl)methanamine (CID 90671391) is N-benzyl-1-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-1-(1H-pyrrol-2-yl)methanamine.
What is the SMILES notation for N-benzyl-1-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-1-(1H-pyrrol-2-yl)methanamine?
The canonical SMILES for N-benzyl-1-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-1-(1H-pyrrol-2-yl)methanamine is Brc1ccc(-c2nnc(C(NCc3ccccc3)c3ccc[nH]3)o2)cc1.
What is the InChIKey of N-benzyl-1-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-1-(1H-pyrrol-2-yl)methanamine?
The InChIKey is OTENTFSNOVQGTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN4O/c21-16-10-8-15(9-11-16)19-24-25-20(26-19)18(17-7-4-12-22-17)23-13-14-5-2-1-3-6-14/h1-12,18,22-23H,13H2.
What are the key properties of N-benzyl-1-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-1-(1H-pyrrol-2-yl)methanamine?
N-benzyl-1-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-1-(1H-pyrrol-2-yl)methanamine has a molecular weight of 409.29 g/mol, XLogP of 4.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-1-(1H-pyrrol-2-yl)methanamine is sourced from PubChem (CID 90671391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).