(2,5-dimethylphenyl)-[2-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]phenyl]methanone;hydrochloride

C21H24ClN3O2 — CID 120865027

IUPAC(2,5-dimethylphenyl)-[2-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]phenyl]methanone;hydrochloride
SMILESCNC(C)Cc1noc(-c2ccccc2C(=O)c2cc(C)ccc2C)n1.Cl
InChIInChI=1S/C21H23N3O2.ClH/c1-13-9-10-14(2)18(11-13)20(25)16-7-5-6-8-17(16)21-23-19(24-26-21)12-15(3)22-4;/h5-11,15,22H,12H2,1-4H3;1H
InChIKeyVASIJDMMXVHSBZ-UHFFFAOYSA-N
MW385.90 g/mol
LogP4.16
Rot. Bonds6

About (2,5-dimethylphenyl)-[2-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]phenyl]methanone;hydrochloride

(2,5-dimethylphenyl)-[2-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]phenyl]methanone;hydrochloride (PubChem CID 120865027) has the molecular formula C21H24ClN3O2 and a molecular weight of 385.90 g/mol. Its IUPAC name is (2,5-dimethylphenyl)-[2-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]phenyl]methanone;hydrochloride.

Molecular Properties

Compound Name(2,5-dimethylphenyl)-[2-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]phenyl]methanone;hydrochloride
PubChem CID120865027
Molecular FormulaC21H24ClN3O2
Molecular Weight385.90 g/mol
Exact Mass385.16
IUPAC Name(2,5-dimethylphenyl)-[2-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]phenyl]methanone;hydrochloride
SMILESCNC(C)Cc1noc(-c2ccccc2C(=O)c2cc(C)ccc2C)n1.Cl
InChIInChI=1S/C21H23N3O2.ClH/c1-13-9-10-14(2)18(11-13)20(25)16-7-5-6-8-17(16)21-23-19(24-26-21)12-15(3)22-4;/h5-11,15,22H,12H2,1-4H3;1H
InChIKeyVASIJDMMXVHSBZ-UHFFFAOYSA-N
XLogP4.16
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.90
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2,5-dimethylphenyl)-[2-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]phenyl]methanone
CID 120865028
3-methyl-N-[2-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]phenyl]benzamide;hydrochloride
CID 120869013
[2-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]phenyl]-(2,5-dimethylphenyl)methanone;hydrochloride
CID 120858811
1-[5-(2-iodo-5-methylphenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
CID 120867055
2-(2,5-dimethylbenzoyl)-N-[2-(methylamino)propyl]benzamide;hydrochloride
CID 120829826
N-methyl-1-[5-(4-methyl-1H-pyrrol-3-yl)-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride
CID 137076810
2-chloro-N-[4-methyl-5-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]thiophen-2-yl]benzamide;hydrochloride
CID 120865009
2-[2-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]phenoxy]acetamide
CID 120868586
N-[2-(methylamino)propyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide;hydrochloride
CID 120827644
1-[5-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
CID 120868063
N-methyl-1-[5-(2-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 120867072
N-methyl-1-[5-(2-methyl-6-phenyl-3-pyridinyl)-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride
CID 120865067

Frequently Asked Questions

What is the IUPAC name of (2,5-dimethylphenyl)-[2-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]phenyl]methanone;hydrochloride?
The IUPAC name of (2,5-dimethylphenyl)-[2-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]phenyl]methanone;hydrochloride (CID 120865027) is (2,5-dimethylphenyl)-[2-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]phenyl]methanone;hydrochloride.
What is the SMILES notation for (2,5-dimethylphenyl)-[2-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]phenyl]methanone;hydrochloride?
The canonical SMILES for (2,5-dimethylphenyl)-[2-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]phenyl]methanone;hydrochloride is CNC(C)Cc1noc(-c2ccccc2C(=O)c2cc(C)ccc2C)n1.Cl.
What is the InChIKey of (2,5-dimethylphenyl)-[2-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]phenyl]methanone;hydrochloride?
The InChIKey is VASIJDMMXVHSBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2.ClH/c1-13-9-10-14(2)18(11-13)20(25)16-7-5-6-8-17(16)21-23-19(24-26-21)12-15(3)22-4;/h5-11,15,22H,12H2,1-4H3;1H.
What are the key properties of (2,5-dimethylphenyl)-[2-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]phenyl]methanone;hydrochloride?
(2,5-dimethylphenyl)-[2-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]phenyl]methanone;hydrochloride has a molecular weight of 385.90 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethylphenyl)-[2-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]phenyl]methanone;hydrochloride is sourced from PubChem (CID 120865027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).