4-[4-(3-amino-1-methylpyrrolidin-1-ium-1-yl)-2-methylphenyl]morpholin-3-one

C16H24N3O2+ — CID 69466856

IUPAC4-[4-(3-amino-1-methylpyrrolidin-1-ium-1-yl)-2-methylphenyl]morpholin-3-one
SMILESCc1cc([N+]2(C)CCC(N)C2)ccc1N1CCOCC1=O
InChIInChI=1S/C16H24N3O2/c1-12-9-14(19(2)7-5-13(17)10-19)3-4-15(12)18-6-8-21-11-16(18)20/h3-4,9,13H,5-8,10-11,17H2,1-2H3/q+1
InChIKeyYXFXFRBHMIZYPK-UHFFFAOYSA-N
MW290.39 g/mol
LogP1.03
Rot. Bonds2

About 4-[4-(3-amino-1-methylpyrrolidin-1-ium-1-yl)-2-methylphenyl]morpholin-3-one

4-[4-(3-amino-1-methylpyrrolidin-1-ium-1-yl)-2-methylphenyl]morpholin-3-one (PubChem CID 69466856) has the molecular formula C16H24N3O2+ and a molecular weight of 290.39 g/mol. Its IUPAC name is 4-[4-(3-amino-1-methylpyrrolidin-1-ium-1-yl)-2-methylphenyl]morpholin-3-one.

Molecular Properties

Compound Name4-[4-(3-amino-1-methylpyrrolidin-1-ium-1-yl)-2-methylphenyl]morpholin-3-one
PubChem CID69466856
Molecular FormulaC16H24N3O2+
Molecular Weight290.39 g/mol
Exact Mass290.19
IUPAC Name4-[4-(3-amino-1-methylpyrrolidin-1-ium-1-yl)-2-methylphenyl]morpholin-3-one
SMILESCc1cc([N+]2(C)CCC(N)C2)ccc1N1CCOCC1=O
InChIInChI=1S/C16H24N3O2/c1-12-9-14(19(2)7-5-13(17)10-19)3-4-15(12)18-6-8-21-11-16(18)20/h3-4,9,13H,5-8,10-11,17H2,1-2H3/q+1
InChIKeyYXFXFRBHMIZYPK-UHFFFAOYSA-N
XLogP1.03
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(2R,4R)-1-(4-chlorophenyl)-4-hydroxy-2-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]pyrrolidin-1-ium-1,2-dicarboxamide
CID 87631836
4-(2-fluoro-4-methylphenyl)morpholin-3-one
CID 58845389
3-dimethoxyphosphoryl-2-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]propanamide
CID 87236349
4-methyl-3-(3-oxomorpholin-4-yl)benzoic acid
CID 82513246
4-(2-methoxy-4-methylphenyl)morpholin-3-one
CID 165482194
2-amino-N-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]-2-phenylpropanamide
CID 69467024
N-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]pent-4-ynamide
CID 87236086
4-[4-amino-2-(difluoromethoxy)phenyl]morpholin-3-one
CID 141122127
4-(4-bromo-3,5-dimethylphenyl)morpholin-3-one
CID 66816624
4-(6-amino-2-ethyl-3-pyridinyl)morpholin-3-one
CID 53417899
4-(2-bromo-4-chlorophenyl)morpholin-3-one
CID 130066570
4-(3-chloro-2-methylphenyl)morpholin-3-one
CID 165473298

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-amino-1-methylpyrrolidin-1-ium-1-yl)-2-methylphenyl]morpholin-3-one?
The IUPAC name of 4-[4-(3-amino-1-methylpyrrolidin-1-ium-1-yl)-2-methylphenyl]morpholin-3-one (CID 69466856) is 4-[4-(3-amino-1-methylpyrrolidin-1-ium-1-yl)-2-methylphenyl]morpholin-3-one.
What is the SMILES notation for 4-[4-(3-amino-1-methylpyrrolidin-1-ium-1-yl)-2-methylphenyl]morpholin-3-one?
The canonical SMILES for 4-[4-(3-amino-1-methylpyrrolidin-1-ium-1-yl)-2-methylphenyl]morpholin-3-one is Cc1cc([N+]2(C)CCC(N)C2)ccc1N1CCOCC1=O.
What is the InChIKey of 4-[4-(3-amino-1-methylpyrrolidin-1-ium-1-yl)-2-methylphenyl]morpholin-3-one?
The InChIKey is YXFXFRBHMIZYPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N3O2/c1-12-9-14(19(2)7-5-13(17)10-19)3-4-15(12)18-6-8-21-11-16(18)20/h3-4,9,13H,5-8,10-11,17H2,1-2H3/q+1.
What are the key properties of 4-[4-(3-amino-1-methylpyrrolidin-1-ium-1-yl)-2-methylphenyl]morpholin-3-one?
4-[4-(3-amino-1-methylpyrrolidin-1-ium-1-yl)-2-methylphenyl]morpholin-3-one has a molecular weight of 290.39 g/mol, XLogP of 1.03, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-amino-1-methylpyrrolidin-1-ium-1-yl)-2-methylphenyl]morpholin-3-one is sourced from PubChem (CID 69466856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).