4-methyl-3-[3-[4-(morpholin-4-ylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]aniline;hydrochloride

C20H23ClN4O2 — CID 120840629

IUPAC4-methyl-3-[3-[4-(morpholin-4-ylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]aniline;hydrochloride
SMILESCc1ccc(N)cc1-c1nc(-c2ccc(CN3CCOCC3)cc2)no1.Cl
InChIInChI=1S/C20H22N4O2.ClH/c1-14-2-7-17(21)12-18(14)20-22-19(23-26-20)16-5-3-15(4-6-16)13-24-8-10-25-11-9-24;/h2-7,12H,8-11,13,21H2,1H3;1H
InChIKeyVWMZQYOUNLYQNO-UHFFFAOYSA-N
MW386.88 g/mol
LogP3.55
Rot. Bonds4

About 4-methyl-3-[3-[4-(morpholin-4-ylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]aniline;hydrochloride

4-methyl-3-[3-[4-(morpholin-4-ylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]aniline;hydrochloride (PubChem CID 120840629) has the molecular formula C20H23ClN4O2 and a molecular weight of 386.88 g/mol. Its IUPAC name is 4-methyl-3-[3-[4-(morpholin-4-ylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]aniline;hydrochloride.

Molecular Properties

Compound Name4-methyl-3-[3-[4-(morpholin-4-ylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]aniline;hydrochloride
PubChem CID120840629
Molecular FormulaC20H23ClN4O2
Molecular Weight386.88 g/mol
Exact Mass386.15
IUPAC Name4-methyl-3-[3-[4-(morpholin-4-ylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]aniline;hydrochloride
SMILESCc1ccc(N)cc1-c1nc(-c2ccc(CN3CCOCC3)cc2)no1.Cl
InChIInChI=1S/C20H22N4O2.ClH/c1-14-2-7-17(21)12-18(14)20-22-19(23-26-20)16-5-3-15(4-6-16)13-24-8-10-25-11-9-24;/h2-7,12H,8-11,13,21H2,1H3;1H
InChIKeyVWMZQYOUNLYQNO-UHFFFAOYSA-N
XLogP3.55
TPSA77.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.88
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-methyl-3-(3-phenyl-1,2,4-oxadiazol-5-yl)aniline
CID 63654204
4-[[4-[5-[5-methyl-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]morpholine
CID 59504760
4-methyl-6-[3-[4-(morpholin-4-ylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyridine-3-carboxamide
CID 146130567
4-methyl-3-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 106847320
[4-[3-[4-(morpholin-4-ylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]furan-2-yl]methanamine
CID 120840636
(4-methylphenyl)-[3-[4-(morpholin-4-ylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 120840640
2-[2-[3-[4-(morpholin-4-ylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]aniline;hydrochloride
CID 120840655
3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-4-methylaniline
CID 63652636
3-methoxy-4-[4-(morpholin-4-ylmethyl)phenyl]aniline
CID 39233712
4-[5-(3-chloro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]aniline
CID 63195043
5-methyl-3-[4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-1,2,4-oxadiazole
CID 11681282
4-[5-(3,4-dimethylphenyl)-1,2,4-oxadiazol-3-yl]aniline
CID 43525136

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[3-[4-(morpholin-4-ylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]aniline;hydrochloride?
The IUPAC name of 4-methyl-3-[3-[4-(morpholin-4-ylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]aniline;hydrochloride (CID 120840629) is 4-methyl-3-[3-[4-(morpholin-4-ylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]aniline;hydrochloride.
What is the SMILES notation for 4-methyl-3-[3-[4-(morpholin-4-ylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]aniline;hydrochloride?
The canonical SMILES for 4-methyl-3-[3-[4-(morpholin-4-ylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]aniline;hydrochloride is Cc1ccc(N)cc1-c1nc(-c2ccc(CN3CCOCC3)cc2)no1.Cl.
What is the InChIKey of 4-methyl-3-[3-[4-(morpholin-4-ylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]aniline;hydrochloride?
The InChIKey is VWMZQYOUNLYQNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2.ClH/c1-14-2-7-17(21)12-18(14)20-22-19(23-26-20)16-5-3-15(4-6-16)13-24-8-10-25-11-9-24;/h2-7,12H,8-11,13,21H2,1H3;1H.
What are the key properties of 4-methyl-3-[3-[4-(morpholin-4-ylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]aniline;hydrochloride?
4-methyl-3-[3-[4-(morpholin-4-ylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]aniline;hydrochloride has a molecular weight of 386.88 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[3-[4-(morpholin-4-ylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]aniline;hydrochloride is sourced from PubChem (CID 120840629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).