2-methyl-N-(3-methylbutan-2-yl)-3-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]aniline;hydrochloride

C19H30ClN5O — CID 120958406

IUPAC2-methyl-N-(3-methylbutan-2-yl)-3-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]aniline;hydrochloride
SMILESCc1c(NC(C)C(C)C)cccc1-c1nc(C2CNCCN2C)no1.Cl
InChIInChI=1S/C19H29N5O.ClH/c1-12(2)14(4)21-16-8-6-7-15(13(16)3)19-22-18(23-25-19)17-11-20-9-10-24(17)5;/h6-8,12,14,17,20-21H,9-11H2,1-5H3;1H
InChIKeyMRCMPEZZNVYWKF-UHFFFAOYSA-N
MW379.94 g/mol
LogP3.50
Rot. Bonds5

About 2-methyl-N-(3-methylbutan-2-yl)-3-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]aniline;hydrochloride

2-methyl-N-(3-methylbutan-2-yl)-3-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]aniline;hydrochloride (PubChem CID 120958406) has the molecular formula C19H30ClN5O and a molecular weight of 379.94 g/mol. Its IUPAC name is 2-methyl-N-(3-methylbutan-2-yl)-3-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]aniline;hydrochloride.

Molecular Properties

Compound Name2-methyl-N-(3-methylbutan-2-yl)-3-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]aniline;hydrochloride
PubChem CID120958406
Molecular FormulaC19H30ClN5O
Molecular Weight379.94 g/mol
Exact Mass379.21
IUPAC Name2-methyl-N-(3-methylbutan-2-yl)-3-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]aniline;hydrochloride
SMILESCc1c(NC(C)C(C)C)cccc1-c1nc(C2CNCCN2C)no1.Cl
InChIInChI=1S/C19H29N5O.ClH/c1-12(2)14(4)21-16-8-6-7-15(13(16)3)19-22-18(23-25-19)17-11-20-9-10-24(17)5;/h6-8,12,14,17,20-21H,9-11H2,1-5H3;1H
InChIKeyMRCMPEZZNVYWKF-UHFFFAOYSA-N
XLogP3.50
TPSA66.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.94
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-(3-bromo-2-methylphenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120960185
1-[2-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]phenyl]-3-propan-2-ylurea;hydrochloride
CID 120957367
5-(2-methylphenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120959013
5-(2,3-difluorophenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120956485
5-(2-bromophenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120960657
3-(1-methylpiperazin-2-yl)-5-(2-piperidin-1-ylphenyl)-1,2,4-oxadiazole;hydrochloride
CID 120957007
1-[2-methyl-3-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]phenyl]imidazolidin-2-one
CID 120956966
3-(1-methylpiperazin-2-yl)-5-quinolin-8-yl-1,2,4-oxadiazole
CID 120956638
3-(1-methylpiperazin-2-yl)-5-(2-methylquinolin-3-yl)-1,2,4-oxadiazole;hydrochloride
CID 120960478
N-(2-fluorophenyl)-3-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
CID 120957524
5-(4-bromo-2-fluorophenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120959492
5-(5-methylfuran-2-yl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120957485

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(3-methylbutan-2-yl)-3-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]aniline;hydrochloride?
The IUPAC name of 2-methyl-N-(3-methylbutan-2-yl)-3-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]aniline;hydrochloride (CID 120958406) is 2-methyl-N-(3-methylbutan-2-yl)-3-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]aniline;hydrochloride.
What is the SMILES notation for 2-methyl-N-(3-methylbutan-2-yl)-3-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]aniline;hydrochloride?
The canonical SMILES for 2-methyl-N-(3-methylbutan-2-yl)-3-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]aniline;hydrochloride is Cc1c(NC(C)C(C)C)cccc1-c1nc(C2CNCCN2C)no1.Cl.
What is the InChIKey of 2-methyl-N-(3-methylbutan-2-yl)-3-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]aniline;hydrochloride?
The InChIKey is MRCMPEZZNVYWKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O.ClH/c1-12(2)14(4)21-16-8-6-7-15(13(16)3)19-22-18(23-25-19)17-11-20-9-10-24(17)5;/h6-8,12,14,17,20-21H,9-11H2,1-5H3;1H.
What are the key properties of 2-methyl-N-(3-methylbutan-2-yl)-3-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]aniline;hydrochloride?
2-methyl-N-(3-methylbutan-2-yl)-3-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]aniline;hydrochloride has a molecular weight of 379.94 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(3-methylbutan-2-yl)-3-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]aniline;hydrochloride is sourced from PubChem (CID 120958406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).