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

C21H20N4O2 — CID 90671394

IUPACN-benzyl-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-1-(1H-pyrrol-2-yl)methanamine
SMILESCOc1ccc(-c2nnc(C(NCc3ccccc3)c3ccc[nH]3)o2)cc1
InChIInChI=1S/C21H20N4O2/c1-26-17-11-9-16(10-12-17)20-24-25-21(27-20)19(18-8-5-13-22-18)23-14-15-6-3-2-4-7-15/h2-13,19,22-23H,14H2,1H3
InChIKeyQMBBPUZJBZGPGW-UHFFFAOYSA-N
MW360.42 g/mol
LogP3.95
Rot. Bonds7

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

N-benzyl-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-1-(1H-pyrrol-2-yl)methanamine (PubChem CID 90671394) has the molecular formula C21H20N4O2 and a molecular weight of 360.42 g/mol. Its IUPAC name is N-benzyl-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-1-(1H-pyrrol-2-yl)methanamine.

Molecular Properties

Compound NameN-benzyl-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-1-(1H-pyrrol-2-yl)methanamine
PubChem CID90671394
Molecular FormulaC21H20N4O2
Molecular Weight360.42 g/mol
Exact Mass360.16
IUPAC NameN-benzyl-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-1-(1H-pyrrol-2-yl)methanamine
SMILESCOc1ccc(-c2nnc(C(NCc3ccccc3)c3ccc[nH]3)o2)cc1
InChIInChI=1S/C21H20N4O2/c1-26-17-11-9-16(10-12-17)20-24-25-21(27-20)19(18-8-5-13-22-18)23-14-15-6-3-2-4-7-15/h2-13,19,22-23H,14H2,1H3
InChIKeyQMBBPUZJBZGPGW-UHFFFAOYSA-N
XLogP3.95
TPSA75.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-1-(1H-pyrrol-2-yl)methanamine?
The IUPAC name of N-benzyl-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-1-(1H-pyrrol-2-yl)methanamine (CID 90671394) is N-benzyl-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-1-(1H-pyrrol-2-yl)methanamine.
What is the SMILES notation for N-benzyl-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-1-(1H-pyrrol-2-yl)methanamine?
The canonical SMILES for N-benzyl-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-1-(1H-pyrrol-2-yl)methanamine is COc1ccc(-c2nnc(C(NCc3ccccc3)c3ccc[nH]3)o2)cc1.
What is the InChIKey of N-benzyl-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-1-(1H-pyrrol-2-yl)methanamine?
The InChIKey is QMBBPUZJBZGPGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2/c1-26-17-11-9-16(10-12-17)20-24-25-21(27-20)19(18-8-5-13-22-18)23-14-15-6-3-2-4-7-15/h2-13,19,22-23H,14H2,1H3.
What are the key properties of N-benzyl-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-1-(1H-pyrrol-2-yl)methanamine?
N-benzyl-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-1-(1H-pyrrol-2-yl)methanamine has a molecular weight of 360.42 g/mol, XLogP of 3.95, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-1-(1H-pyrrol-2-yl)methanamine is sourced from PubChem (CID 90671394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).