N-[(3,4-dichlorophenyl)methyl]-1-phenyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)methanamine

C22H17Cl2N3O — CID 73050831

IUPACN-[(3,4-dichlorophenyl)methyl]-1-phenyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)methanamine
SMILESClc1ccc(CNC(c2ccccc2)c2nc(-c3ccccc3)no2)cc1Cl
InChIInChI=1S/C22H17Cl2N3O/c23-18-12-11-15(13-19(18)24)14-25-20(16-7-3-1-4-8-16)22-26-21(27-28-22)17-9-5-2-6-10-17/h1-13,20,25H,14H2
InChIKeyKTJIBONVEFBXFZ-UHFFFAOYSA-N
MW410.30 g/mol
LogP5.92
Rot. Bonds6

About N-[(3,4-dichlorophenyl)methyl]-1-phenyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)methanamine

N-[(3,4-dichlorophenyl)methyl]-1-phenyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)methanamine (PubChem CID 73050831) has the molecular formula C22H17Cl2N3O and a molecular weight of 410.30 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)methyl]-1-phenyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)methanamine.

Molecular Properties

Compound NameN-[(3,4-dichlorophenyl)methyl]-1-phenyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)methanamine
PubChem CID73050831
Molecular FormulaC22H17Cl2N3O
Molecular Weight410.30 g/mol
Exact Mass409.07
IUPAC NameN-[(3,4-dichlorophenyl)methyl]-1-phenyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)methanamine
SMILESClc1ccc(CNC(c2ccccc2)c2nc(-c3ccccc3)no2)cc1Cl
InChIInChI=1S/C22H17Cl2N3O/c23-18-12-11-15(13-19(18)24)14-25-20(16-7-3-1-4-8-16)22-26-21(27-28-22)17-9-5-2-6-10-17/h1-13,20,25H,14H2
InChIKeyKTJIBONVEFBXFZ-UHFFFAOYSA-N
XLogP5.92
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.30
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dichlorophenyl)methyl]-1-phenyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)methanamine?
The IUPAC name of N-[(3,4-dichlorophenyl)methyl]-1-phenyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)methanamine (CID 73050831) is N-[(3,4-dichlorophenyl)methyl]-1-phenyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)methanamine.
What is the SMILES notation for N-[(3,4-dichlorophenyl)methyl]-1-phenyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)methanamine?
The canonical SMILES for N-[(3,4-dichlorophenyl)methyl]-1-phenyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)methanamine is Clc1ccc(CNC(c2ccccc2)c2nc(-c3ccccc3)no2)cc1Cl.
What is the InChIKey of N-[(3,4-dichlorophenyl)methyl]-1-phenyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)methanamine?
The InChIKey is KTJIBONVEFBXFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2N3O/c23-18-12-11-15(13-19(18)24)14-25-20(16-7-3-1-4-8-16)22-26-21(27-28-22)17-9-5-2-6-10-17/h1-13,20,25H,14H2.
What are the key properties of N-[(3,4-dichlorophenyl)methyl]-1-phenyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)methanamine?
N-[(3,4-dichlorophenyl)methyl]-1-phenyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)methanamine has a molecular weight of 410.30 g/mol, XLogP of 5.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dichlorophenyl)methyl]-1-phenyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)methanamine is sourced from PubChem (CID 73050831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).