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

C20H16Cl2N4O — CID 86287779

IUPACN-benzyl-1-[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]-1-(1H-pyrrol-2-yl)methanamine
SMILESClc1ccc(-c2nnc(C(NCc3ccccc3)c3ccc[nH]3)o2)cc1Cl
InChIInChI=1S/C20H16Cl2N4O/c21-15-9-8-14(11-16(15)22)19-25-26-20(27-19)18(17-7-4-10-23-17)24-12-13-5-2-1-3-6-13/h1-11,18,23-24H,12H2
InChIKeyGTYDBTUPLJFRNJ-UHFFFAOYSA-N
MW399.28 g/mol
LogP5.25
Rot. Bonds6

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

N-benzyl-1-[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]-1-(1H-pyrrol-2-yl)methanamine (PubChem CID 86287779) has the molecular formula C20H16Cl2N4O and a molecular weight of 399.28 g/mol. Its IUPAC name is N-benzyl-1-[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]-1-(1H-pyrrol-2-yl)methanamine.

Molecular Properties

Compound NameN-benzyl-1-[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]-1-(1H-pyrrol-2-yl)methanamine
PubChem CID86287779
Molecular FormulaC20H16Cl2N4O
Molecular Weight399.28 g/mol
Exact Mass398.07
IUPAC NameN-benzyl-1-[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]-1-(1H-pyrrol-2-yl)methanamine
SMILESClc1ccc(-c2nnc(C(NCc3ccccc3)c3ccc[nH]3)o2)cc1Cl
InChIInChI=1S/C20H16Cl2N4O/c21-15-9-8-14(11-16(15)22)19-25-26-20(27-19)18(17-7-4-10-23-17)24-12-13-5-2-1-3-6-13/h1-11,18,23-24H,12H2
InChIKeyGTYDBTUPLJFRNJ-UHFFFAOYSA-N
XLogP5.25
TPSA66.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.28
LogP ≤ 55.25
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-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]-1-(1H-pyrrol-2-yl)methanamine?
The IUPAC name of N-benzyl-1-[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]-1-(1H-pyrrol-2-yl)methanamine (CID 86287779) is N-benzyl-1-[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]-1-(1H-pyrrol-2-yl)methanamine.
What is the SMILES notation for N-benzyl-1-[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]-1-(1H-pyrrol-2-yl)methanamine?
The canonical SMILES for N-benzyl-1-[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]-1-(1H-pyrrol-2-yl)methanamine is Clc1ccc(-c2nnc(C(NCc3ccccc3)c3ccc[nH]3)o2)cc1Cl.
What is the InChIKey of N-benzyl-1-[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]-1-(1H-pyrrol-2-yl)methanamine?
The InChIKey is GTYDBTUPLJFRNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2N4O/c21-15-9-8-14(11-16(15)22)19-25-26-20(27-19)18(17-7-4-10-23-17)24-12-13-5-2-1-3-6-13/h1-11,18,23-24H,12H2.
What are the key properties of N-benzyl-1-[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]-1-(1H-pyrrol-2-yl)methanamine?
N-benzyl-1-[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]-1-(1H-pyrrol-2-yl)methanamine has a molecular weight of 399.28 g/mol, XLogP of 5.25, 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-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]-1-(1H-pyrrol-2-yl)methanamine is sourced from PubChem (CID 86287779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).