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

C12H23N4O3+ — CID 53274117

IUPAC4-[(2-morpholin-4-ylethylamino)methyl]-3-propan-2-yl-2H-oxadiazol-3-ium-5-one
SMILESCC(C)[n+]1[nH]oc(=O)c1CNCCN1CCOCC1
InChIInChI=1S/C12H22N4O3/c1-10(2)16-11(12(17)19-14-16)9-13-3-4-15-5-7-18-8-6-15/h10,13H,3-9H2,1-2H3/p+1
InChIKeyCHUDKDQTJZCDPE-UHFFFAOYSA-O
MW271.34 g/mol
LogP-0.74
Rot. Bonds6

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

4-[(2-morpholin-4-ylethylamino)methyl]-3-propan-2-yl-2H-oxadiazol-3-ium-5-one (PubChem CID 53274117) has the molecular formula C12H23N4O3+ and a molecular weight of 271.34 g/mol. Its IUPAC name is 4-[(2-morpholin-4-ylethylamino)methyl]-3-propan-2-yl-2H-oxadiazol-3-ium-5-one.

Molecular Properties

Compound Name4-[(2-morpholin-4-ylethylamino)methyl]-3-propan-2-yl-2H-oxadiazol-3-ium-5-one
PubChem CID53274117
Molecular FormulaC12H23N4O3+
Molecular Weight271.34 g/mol
Exact Mass271.18
IUPAC Name4-[(2-morpholin-4-ylethylamino)methyl]-3-propan-2-yl-2H-oxadiazol-3-ium-5-one
SMILESCC(C)[n+]1[nH]oc(=O)c1CNCCN1CCOCC1
InChIInChI=1S/C12H22N4O3/c1-10(2)16-11(12(17)19-14-16)9-13-3-4-15-5-7-18-8-6-15/h10,13H,3-9H2,1-2H3/p+1
InChIKeyCHUDKDQTJZCDPE-UHFFFAOYSA-O
XLogP-0.74
TPSA74.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 5-0.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[(2-morpholin-4-ylethylamino)methyl]-3-propan-2-yl-2H-oxadiazol-3-ium-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-methoxyphenyl)-4-[(2-morpholin-4-ylethylamino)methyl]-2H-oxadiazol-3-ium-5-one
CID 53274419
CID 59303713
CID 59303713
N-[(4-ethylphenyl)methyl]-2-morpholin-4-ylethanamine;dihydrochloride
CID 2968647
2-morpholin-4-yl-N-[(4-propan-2-ylphenyl)methyl]ethanamine;dihydrochloride
CID 2995241
2,3-dimethyl-N-(2-morpholin-4-ylethyl)butan-1-amine
CID 64568943
1-(2-morpholin-4-ylethylamino)propan-2-ol
CID 43393555
4-[(2-morpholin-4-ylethylamino)methyl]-3H-1,3-thiazol-2-one
CID 106381057
4-methyl-N-(2-morpholin-4-ylethyl)pentan-1-amine
CID 61044634
N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-morpholin-4-ylethanamine
CID 79578789
2-morpholin-4-yl-N-[(2,4,5-trimethylphenyl)methyl]ethanamine
CID 43220541
N-[(2-methyl-1H-imidazol-5-yl)methyl]-2-morpholin-4-ylethanamine
CID 62742690
N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-2-morpholin-4-ylethanamine
CID 54883121

Frequently Asked Questions

What is the IUPAC name of 4-[(2-morpholin-4-ylethylamino)methyl]-3-propan-2-yl-2H-oxadiazol-3-ium-5-one?
The IUPAC name of 4-[(2-morpholin-4-ylethylamino)methyl]-3-propan-2-yl-2H-oxadiazol-3-ium-5-one (CID 53274117) is 4-[(2-morpholin-4-ylethylamino)methyl]-3-propan-2-yl-2H-oxadiazol-3-ium-5-one.
What is the SMILES notation for 4-[(2-morpholin-4-ylethylamino)methyl]-3-propan-2-yl-2H-oxadiazol-3-ium-5-one?
The canonical SMILES for 4-[(2-morpholin-4-ylethylamino)methyl]-3-propan-2-yl-2H-oxadiazol-3-ium-5-one is CC(C)[n+]1[nH]oc(=O)c1CNCCN1CCOCC1.
What is the InChIKey of 4-[(2-morpholin-4-ylethylamino)methyl]-3-propan-2-yl-2H-oxadiazol-3-ium-5-one?
The InChIKey is CHUDKDQTJZCDPE-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H22N4O3/c1-10(2)16-11(12(17)19-14-16)9-13-3-4-15-5-7-18-8-6-15/h10,13H,3-9H2,1-2H3/p+1.
What are the key properties of 4-[(2-morpholin-4-ylethylamino)methyl]-3-propan-2-yl-2H-oxadiazol-3-ium-5-one?
4-[(2-morpholin-4-ylethylamino)methyl]-3-propan-2-yl-2H-oxadiazol-3-ium-5-one has a molecular weight of 271.34 g/mol, XLogP of -0.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-morpholin-4-ylethylamino)methyl]-3-propan-2-yl-2H-oxadiazol-3-ium-5-one is sourced from PubChem (CID 53274117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).