3-(4-methoxyphenyl)-4-[(2-morpholin-4-ylethylamino)methyl]-2H-oxadiazol-3-ium-5-one

C16H23N4O4+ — CID 53274419

IUPAC3-(4-methoxyphenyl)-4-[(2-morpholin-4-ylethylamino)methyl]-2H-oxadiazol-3-ium-5-one
SMILESCOc1ccc(-[n+]2[nH]oc(=O)c2CNCCN2CCOCC2)cc1
InChIInChI=1S/C16H22N4O4/c1-22-14-4-2-13(3-5-14)20-15(16(21)24-18-20)12-17-6-7-19-8-10-23-11-9-19/h2-5,17H,6-12H2,1H3/p+1
InChIKeyOLMAMYHSAHUOOX-UHFFFAOYSA-O
MW335.38 g/mol
LogP-0.32
Rot. Bonds7

About 3-(4-methoxyphenyl)-4-[(2-morpholin-4-ylethylamino)methyl]-2H-oxadiazol-3-ium-5-one

3-(4-methoxyphenyl)-4-[(2-morpholin-4-ylethylamino)methyl]-2H-oxadiazol-3-ium-5-one (PubChem CID 53274419) has the molecular formula C16H23N4O4+ and a molecular weight of 335.38 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-4-[(2-morpholin-4-ylethylamino)methyl]-2H-oxadiazol-3-ium-5-one.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-4-[(2-morpholin-4-ylethylamino)methyl]-2H-oxadiazol-3-ium-5-one
PubChem CID53274419
Molecular FormulaC16H23N4O4+
Molecular Weight335.38 g/mol
Exact Mass335.17
IUPAC Name3-(4-methoxyphenyl)-4-[(2-morpholin-4-ylethylamino)methyl]-2H-oxadiazol-3-ium-5-one
SMILESCOc1ccc(-[n+]2[nH]oc(=O)c2CNCCN2CCOCC2)cc1
InChIInChI=1S/C16H22N4O4/c1-22-14-4-2-13(3-5-14)20-15(16(21)24-18-20)12-17-6-7-19-8-10-23-11-9-19/h2-5,17H,6-12H2,1H3/p+1
InChIKeyOLMAMYHSAHUOOX-UHFFFAOYSA-O
XLogP-0.32
TPSA83.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 5-0.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[(4-methoxyphenyl)methyl]-2-morpholin-4-ylethanamine;dihydrochloride
CID 6460386
4-[(2-morpholin-4-ylethylamino)methyl]-3-propan-2-yl-2H-oxadiazol-3-ium-5-one
CID 53274117
3-(4-methylphenyl)-4-[(morpholin-4-ylamino)methyl]-2H-oxadiazol-3-ium-5-one
CID 53274481
3-(4-methoxyphenyl)-N-(2-morpholin-4-ylethyl)cyclobutan-1-amine
CID 43633750
2-(4-methoxyphenyl)-3-methyl-N-(2-morpholin-4-ylethyl)butanamide
CID 110316912
1-[(2S)-4-(4-methoxyphenyl)butan-2-yl]-3-(2-morpholin-4-ylethyl)urea
CID 95178028
2-(4-methoxyphenyl)sulfanyl-N-(2-morpholin-4-ylethyl)propanamide
CID 46772645
N-[(4-ethylphenyl)methyl]-2-morpholin-4-ylethanamine;dihydrochloride
CID 2968647
N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-2-morpholin-4-ylethanamine
CID 43552214
4-methoxy-N-(2-morpholin-4-ylethylcarbamoyl)benzamide
CID 23875507
4-[3-(4-methoxyphenoxy)propyl]morpholine
CID 2053845
1-(2-hydroxyethyl)-1-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methyl]-3-methylthiourea
CID 53289507

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-4-[(2-morpholin-4-ylethylamino)methyl]-2H-oxadiazol-3-ium-5-one?
The IUPAC name of 3-(4-methoxyphenyl)-4-[(2-morpholin-4-ylethylamino)methyl]-2H-oxadiazol-3-ium-5-one (CID 53274419) is 3-(4-methoxyphenyl)-4-[(2-morpholin-4-ylethylamino)methyl]-2H-oxadiazol-3-ium-5-one.
What is the SMILES notation for 3-(4-methoxyphenyl)-4-[(2-morpholin-4-ylethylamino)methyl]-2H-oxadiazol-3-ium-5-one?
The canonical SMILES for 3-(4-methoxyphenyl)-4-[(2-morpholin-4-ylethylamino)methyl]-2H-oxadiazol-3-ium-5-one is COc1ccc(-[n+]2[nH]oc(=O)c2CNCCN2CCOCC2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-4-[(2-morpholin-4-ylethylamino)methyl]-2H-oxadiazol-3-ium-5-one?
The InChIKey is OLMAMYHSAHUOOX-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H22N4O4/c1-22-14-4-2-13(3-5-14)20-15(16(21)24-18-20)12-17-6-7-19-8-10-23-11-9-19/h2-5,17H,6-12H2,1H3/p+1.
What are the key properties of 3-(4-methoxyphenyl)-4-[(2-morpholin-4-ylethylamino)methyl]-2H-oxadiazol-3-ium-5-one?
3-(4-methoxyphenyl)-4-[(2-morpholin-4-ylethylamino)methyl]-2H-oxadiazol-3-ium-5-one has a molecular weight of 335.38 g/mol, XLogP of -0.32, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-4-[(2-morpholin-4-ylethylamino)methyl]-2H-oxadiazol-3-ium-5-one is sourced from PubChem (CID 53274419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).