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

C21H25ClN4O2 — CID 120840655

IUPAC2-[2-[3-[4-(morpholin-4-ylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]aniline;hydrochloride
SMILESCl.Nc1ccccc1CCc1nc(-c2ccc(CN3CCOCC3)cc2)no1
InChIInChI=1S/C21H24N4O2.ClH/c22-19-4-2-1-3-17(19)9-10-20-23-21(24-27-20)18-7-5-16(6-8-18)15-25-11-13-26-14-12-25;/h1-8H,9-15,22H2;1H
InChIKeyXHQCBSZTPSSRAO-UHFFFAOYSA-N
MW400.91 g/mol
LogP3.36
Rot. Bonds6

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

2-[2-[3-[4-(morpholin-4-ylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]aniline;hydrochloride (PubChem CID 120840655) has the molecular formula C21H25ClN4O2 and a molecular weight of 400.91 g/mol. Its IUPAC name is 2-[2-[3-[4-(morpholin-4-ylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]aniline;hydrochloride.

Molecular Properties

Compound Name2-[2-[3-[4-(morpholin-4-ylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]aniline;hydrochloride
PubChem CID120840655
Molecular FormulaC21H25ClN4O2
Molecular Weight400.91 g/mol
Exact Mass400.17
IUPAC Name2-[2-[3-[4-(morpholin-4-ylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]aniline;hydrochloride
SMILESCl.Nc1ccccc1CCc1nc(-c2ccc(CN3CCOCC3)cc2)no1
InChIInChI=1S/C21H24N4O2.ClH/c22-19-4-2-1-3-17(19)9-10-20-23-21(24-27-20)18-7-5-16(6-8-18)15-25-11-13-26-14-12-25;/h1-8H,9-15,22H2;1H
InChIKeyXHQCBSZTPSSRAO-UHFFFAOYSA-N
XLogP3.36
TPSA77.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.91
LogP ≤ 53.36
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

[1-[[3-[4-(morpholin-4-ylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]cyclohexyl]methanamine
CID 120840626
[3-[3-(morpholin-4-ylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 117438451
4-methyl-3-[3-[4-(morpholin-4-ylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]aniline;hydrochloride
CID 120840629
4-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propyl]morpholine
CID 154393200
[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-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 62535165
2-amino-N-[[3-[3-(morpholin-4-ylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]acetamide;hydrochloride
CID 120840366
4-[4-[5-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]phenyl]morpholine
CID 50769553
6-[[3-[3-(morpholin-4-ylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]pyridin-3-amine
CID 120840361
1-morpholin-4-yl-3-[3-(4-phenylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 100762654
4-[[4-[5-[5-methyl-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]morpholine
CID 59504760

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[4-(morpholin-4-ylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]aniline;hydrochloride?
The IUPAC name of 2-[2-[3-[4-(morpholin-4-ylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]aniline;hydrochloride (CID 120840655) is 2-[2-[3-[4-(morpholin-4-ylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]aniline;hydrochloride.
What is the SMILES notation for 2-[2-[3-[4-(morpholin-4-ylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]aniline;hydrochloride?
The canonical SMILES for 2-[2-[3-[4-(morpholin-4-ylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]aniline;hydrochloride is Cl.Nc1ccccc1CCc1nc(-c2ccc(CN3CCOCC3)cc2)no1.
What is the InChIKey of 2-[2-[3-[4-(morpholin-4-ylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]aniline;hydrochloride?
The InChIKey is XHQCBSZTPSSRAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2.ClH/c22-19-4-2-1-3-17(19)9-10-20-23-21(24-27-20)18-7-5-16(6-8-18)15-25-11-13-26-14-12-25;/h1-8H,9-15,22H2;1H.
What are the key properties of 2-[2-[3-[4-(morpholin-4-ylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]aniline;hydrochloride?
2-[2-[3-[4-(morpholin-4-ylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]aniline;hydrochloride has a molecular weight of 400.91 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[4-(morpholin-4-ylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]aniline;hydrochloride is sourced from PubChem (CID 120840655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).