(4-methylphenyl)-[3-(4-piperidin-1-ylphenyl)-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride

C21H25ClN4O — CID 120841626

IUPAC(4-methylphenyl)-[3-(4-piperidin-1-ylphenyl)-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride
SMILESCc1ccc(C(N)c2nc(-c3ccc(N4CCCCC4)cc3)no2)cc1.Cl
InChIInChI=1S/C21H24N4O.ClH/c1-15-5-7-16(8-6-15)19(22)21-23-20(24-26-21)17-9-11-18(12-10-17)25-13-3-2-4-14-25;/h5-12,19H,2-4,13-14,22H2,1H3;1H
InChIKeyHDMLIAGGKNCIAN-UHFFFAOYSA-N
MW384.91 g/mol
LogP4.51
Rot. Bonds4

About (4-methylphenyl)-[3-(4-piperidin-1-ylphenyl)-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride

(4-methylphenyl)-[3-(4-piperidin-1-ylphenyl)-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride (PubChem CID 120841626) has the molecular formula C21H25ClN4O and a molecular weight of 384.91 g/mol. Its IUPAC name is (4-methylphenyl)-[3-(4-piperidin-1-ylphenyl)-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride.

Molecular Properties

Compound Name(4-methylphenyl)-[3-(4-piperidin-1-ylphenyl)-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride
PubChem CID120841626
Molecular FormulaC21H25ClN4O
Molecular Weight384.91 g/mol
Exact Mass384.17
IUPAC Name(4-methylphenyl)-[3-(4-piperidin-1-ylphenyl)-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride
SMILESCc1ccc(C(N)c2nc(-c3ccc(N4CCCCC4)cc3)no2)cc1.Cl
InChIInChI=1S/C21H24N4O.ClH/c1-15-5-7-16(8-6-15)19(22)21-23-20(24-26-21)17-9-11-18(12-10-17)25-13-3-2-4-14-25;/h5-12,19H,2-4,13-14,22H2,1H3;1H
InChIKeyHDMLIAGGKNCIAN-UHFFFAOYSA-N
XLogP4.51
TPSA68.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.91
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)-[3-(4-piperidin-1-ylphenyl)-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride?
The IUPAC name of (4-methylphenyl)-[3-(4-piperidin-1-ylphenyl)-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride (CID 120841626) is (4-methylphenyl)-[3-(4-piperidin-1-ylphenyl)-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride.
What is the SMILES notation for (4-methylphenyl)-[3-(4-piperidin-1-ylphenyl)-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride?
The canonical SMILES for (4-methylphenyl)-[3-(4-piperidin-1-ylphenyl)-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride is Cc1ccc(C(N)c2nc(-c3ccc(N4CCCCC4)cc3)no2)cc1.Cl.
What is the InChIKey of (4-methylphenyl)-[3-(4-piperidin-1-ylphenyl)-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride?
The InChIKey is HDMLIAGGKNCIAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O.ClH/c1-15-5-7-16(8-6-15)19(22)21-23-20(24-26-21)17-9-11-18(12-10-17)25-13-3-2-4-14-25;/h5-12,19H,2-4,13-14,22H2,1H3;1H.
What are the key properties of (4-methylphenyl)-[3-(4-piperidin-1-ylphenyl)-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride?
(4-methylphenyl)-[3-(4-piperidin-1-ylphenyl)-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride has a molecular weight of 384.91 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)-[3-(4-piperidin-1-ylphenyl)-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride is sourced from PubChem (CID 120841626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).