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

C22H22N4O3 — CID 90671395

IUPACN-benzyl-1-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-1-(1H-pyrrol-2-yl)methanamine
SMILESCOc1ccc(-c2nnc(C(NCc3ccccc3)c3ccc[nH]3)o2)c(OC)c1
InChIInChI=1S/C22H22N4O3/c1-27-16-10-11-17(19(13-16)28-2)21-25-26-22(29-21)20(18-9-6-12-23-18)24-14-15-7-4-3-5-8-15/h3-13,20,23-24H,14H2,1-2H3
InChIKeyNRBWTYCSKAPEEF-UHFFFAOYSA-N
MW390.44 g/mol
LogP3.96
Rot. Bonds8

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

N-benzyl-1-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-1-(1H-pyrrol-2-yl)methanamine (PubChem CID 90671395) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is N-benzyl-1-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-1-(1H-pyrrol-2-yl)methanamine.

Molecular Properties

Compound NameN-benzyl-1-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-1-(1H-pyrrol-2-yl)methanamine
PubChem CID90671395
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC NameN-benzyl-1-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-1-(1H-pyrrol-2-yl)methanamine
SMILESCOc1ccc(-c2nnc(C(NCc3ccccc3)c3ccc[nH]3)o2)c(OC)c1
InChIInChI=1S/C22H22N4O3/c1-27-16-10-11-17(19(13-16)28-2)21-25-26-22(29-21)20(18-9-6-12-23-18)24-14-15-7-4-3-5-8-15/h3-13,20,23-24H,14H2,1-2H3
InChIKeyNRBWTYCSKAPEEF-UHFFFAOYSA-N
XLogP3.96
TPSA85.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-benzyl-1-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-1-(1H-pyrrol-2-yl)methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-1-(1H-pyrrol-2-yl)methanamine?
The IUPAC name of N-benzyl-1-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-1-(1H-pyrrol-2-yl)methanamine (CID 90671395) is N-benzyl-1-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-1-(1H-pyrrol-2-yl)methanamine.
What is the SMILES notation for N-benzyl-1-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-1-(1H-pyrrol-2-yl)methanamine?
The canonical SMILES for N-benzyl-1-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-1-(1H-pyrrol-2-yl)methanamine is COc1ccc(-c2nnc(C(NCc3ccccc3)c3ccc[nH]3)o2)c(OC)c1.
What is the InChIKey of N-benzyl-1-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-1-(1H-pyrrol-2-yl)methanamine?
The InChIKey is NRBWTYCSKAPEEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-27-16-10-11-17(19(13-16)28-2)21-25-26-22(29-21)20(18-9-6-12-23-18)24-14-15-7-4-3-5-8-15/h3-13,20,23-24H,14H2,1-2H3.
What are the key properties of N-benzyl-1-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-1-(1H-pyrrol-2-yl)methanamine?
N-benzyl-1-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-1-(1H-pyrrol-2-yl)methanamine has a molecular weight of 390.44 g/mol, XLogP of 3.96, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-1-(1H-pyrrol-2-yl)methanamine is sourced from PubChem (CID 90671395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).