3-(4-methylphenyl)-4-[(morpholin-4-ylamino)methyl]-2H-oxadiazol-3-ium-5-one

C14H19N4O3+ — CID 53274481

IUPAC3-(4-methylphenyl)-4-[(morpholin-4-ylamino)methyl]-2H-oxadiazol-3-ium-5-one
SMILESCc1ccc(-[n+]2[nH]oc(=O)c2CNN2CCOCC2)cc1
InChIInChI=1S/C14H18N4O3/c1-11-2-4-12(5-3-11)18-13(14(19)21-16-18)10-15-17-6-8-20-9-7-17/h2-5,15H,6-10H2,1H3/p+1
InChIKeyADNAHZYPTQTRLU-UHFFFAOYSA-O
MW291.33 g/mol
LogP-0.11
Rot. Bonds4

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

3-(4-methylphenyl)-4-[(morpholin-4-ylamino)methyl]-2H-oxadiazol-3-ium-5-one (PubChem CID 53274481) has the molecular formula C14H19N4O3+ and a molecular weight of 291.33 g/mol. Its IUPAC name is 3-(4-methylphenyl)-4-[(morpholin-4-ylamino)methyl]-2H-oxadiazol-3-ium-5-one.

Molecular Properties

Compound Name3-(4-methylphenyl)-4-[(morpholin-4-ylamino)methyl]-2H-oxadiazol-3-ium-5-one
PubChem CID53274481
Molecular FormulaC14H19N4O3+
Molecular Weight291.33 g/mol
Exact Mass291.15
IUPAC Name3-(4-methylphenyl)-4-[(morpholin-4-ylamino)methyl]-2H-oxadiazol-3-ium-5-one
SMILESCc1ccc(-[n+]2[nH]oc(=O)c2CNN2CCOCC2)cc1
InChIInChI=1S/C14H18N4O3/c1-11-2-4-12(5-3-11)18-13(14(19)21-16-18)10-15-17-6-8-20-9-7-17/h2-5,15H,6-10H2,1H3/p+1
InChIKeyADNAHZYPTQTRLU-UHFFFAOYSA-O
XLogP-0.11
TPSA74.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methoxyphenyl)-4-[(2-morpholin-4-ylethylamino)methyl]-2H-oxadiazol-3-ium-5-one
CID 53274419
4-(methylaminomethyl)-3-phenyl-2H-oxadiazol-3-ium-5-one
CID 53277636
3-(4-methylphenyl)-4-[(piperidin-1-ylamino)methyl]oxadiazol-3-ium-5-olate
CID 53274482
N-[(4-fluoro-2-methylphenyl)methyl]morpholin-4-amine
CID 83010011
4-[(2-morpholin-4-ylethylamino)methyl]-3-propan-2-yl-2H-oxadiazol-3-ium-5-one
CID 53274117
diethyl 2-[[3-(4-methylphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methylidene]propanedioate
CID 177387475
5-[(morpholin-4-ylamino)methyl]thiophene-2-carboxylic acid
CID 103261043
(E)-2-cyano-3-[3-(4-methylphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]prop-2-enamide
CID 6312848
tert-butyl (E)-3-[3-(4-methylphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]prop-2-enoate
CID 177480926
N-[(4-iodophenyl)methyl]morpholin-4-amine
CID 83022461
3-[(morpholin-4-ylamino)methyl]-1H-quinolin-2-one
CID 83011373
N-[[5-(methoxymethyl)thiophen-2-yl]methyl]morpholin-4-amine
CID 53273822

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-4-[(morpholin-4-ylamino)methyl]-2H-oxadiazol-3-ium-5-one?
The IUPAC name of 3-(4-methylphenyl)-4-[(morpholin-4-ylamino)methyl]-2H-oxadiazol-3-ium-5-one (CID 53274481) is 3-(4-methylphenyl)-4-[(morpholin-4-ylamino)methyl]-2H-oxadiazol-3-ium-5-one.
What is the SMILES notation for 3-(4-methylphenyl)-4-[(morpholin-4-ylamino)methyl]-2H-oxadiazol-3-ium-5-one?
The canonical SMILES for 3-(4-methylphenyl)-4-[(morpholin-4-ylamino)methyl]-2H-oxadiazol-3-ium-5-one is Cc1ccc(-[n+]2[nH]oc(=O)c2CNN2CCOCC2)cc1.
What is the InChIKey of 3-(4-methylphenyl)-4-[(morpholin-4-ylamino)methyl]-2H-oxadiazol-3-ium-5-one?
The InChIKey is ADNAHZYPTQTRLU-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H18N4O3/c1-11-2-4-12(5-3-11)18-13(14(19)21-16-18)10-15-17-6-8-20-9-7-17/h2-5,15H,6-10H2,1H3/p+1.
What are the key properties of 3-(4-methylphenyl)-4-[(morpholin-4-ylamino)methyl]-2H-oxadiazol-3-ium-5-one?
3-(4-methylphenyl)-4-[(morpholin-4-ylamino)methyl]-2H-oxadiazol-3-ium-5-one has a molecular weight of 291.33 g/mol, XLogP of -0.11, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-4-[(morpholin-4-ylamino)methyl]-2H-oxadiazol-3-ium-5-one is sourced from PubChem (CID 53274481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).