N-[(4-bromophenyl)methylideneamino]-2-morpholin-4-ium-4-ylacetamide

C13H17BrN3O2+ — CID 3458621

IUPACN-[(4-bromophenyl)methylideneamino]-2-morpholin-4-ium-4-ylacetamide
SMILESO=C(C[NH+]1CCOCC1)NN=Cc1ccc(Br)cc1
InChIInChI=1S/C13H16BrN3O2/c14-12-3-1-11(2-4-12)9-15-16-13(18)10-17-5-7-19-8-6-17/h1-4,9H,5-8,10H2,(H,16,18)/p+1
InChIKeyPPLKBYIQBFKCEO-UHFFFAOYSA-O
MW327.20 g/mol
LogP-0.19
Rot. Bonds4

About N-[(4-bromophenyl)methylideneamino]-2-morpholin-4-ium-4-ylacetamide

N-[(4-bromophenyl)methylideneamino]-2-morpholin-4-ium-4-ylacetamide (PubChem CID 3458621) has the molecular formula C13H17BrN3O2+ and a molecular weight of 327.20 g/mol. Its IUPAC name is N-[(4-bromophenyl)methylideneamino]-2-morpholin-4-ium-4-ylacetamide.

Molecular Properties

Compound NameN-[(4-bromophenyl)methylideneamino]-2-morpholin-4-ium-4-ylacetamide
PubChem CID3458621
Molecular FormulaC13H17BrN3O2+
Molecular Weight327.20 g/mol
Exact Mass326.05
IUPAC NameN-[(4-bromophenyl)methylideneamino]-2-morpholin-4-ium-4-ylacetamide
SMILESO=C(C[NH+]1CCOCC1)NN=Cc1ccc(Br)cc1
InChIInChI=1S/C13H16BrN3O2/c14-12-3-1-11(2-4-12)9-15-16-13(18)10-17-5-7-19-8-6-17/h1-4,9H,5-8,10H2,(H,16,18)/p+1
InChIKeyPPLKBYIQBFKCEO-UHFFFAOYSA-O
XLogP-0.19
TPSA55.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.20
LogP ≤ 5-0.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-[(Z)-[(2-morpholin-4-ium-4-ylacetyl)hydrazinylidene]methyl]phenyl] benzoate
CID 7330116
N-[(Z)-(4-bromophenyl)methylideneamino]-2-morpholin-4-ylacetamide
CID 5369240
1-[(Z)-(4-bromophenyl)methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 7934124
2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(E)-(4-chlorophenyl)methylideneamino]acetamide
CID 6884965
N-[(Z)-[4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-2-morpholin-4-ium-4-ylacetamide
CID 7025797
N-[(Z)-(2,4-dichlorophenyl)methylideneamino]-2-morpholin-4-ium-4-ylacetamide
CID 7452279
N,N'-bis[(4-bromophenyl)methylideneamino]heptanediamide
CID 3539768
2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]acetamide
CID 6867315
N-[(Z)-1-(4-bromophenyl)butylideneamino]-2-morpholin-4-ium-4-ylacetamide
CID 7431816
7-[(2E)-2-[(4-bromophenyl)methylidene]hydrazinyl]-7-oxoheptanoic acid
CID 23749398
N-[(E)-(4-bromophenyl)methylideneamino]-2-(4-ethylphenyl)acetamide
CID 126368486
N-[(2-chloro-6-methylquinolin-3-yl)methylideneamino]-2-morpholin-4-ium-4-ylacetamide
CID 2262526

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methylideneamino]-2-morpholin-4-ium-4-ylacetamide?
The IUPAC name of N-[(4-bromophenyl)methylideneamino]-2-morpholin-4-ium-4-ylacetamide (CID 3458621) is N-[(4-bromophenyl)methylideneamino]-2-morpholin-4-ium-4-ylacetamide.
What is the SMILES notation for N-[(4-bromophenyl)methylideneamino]-2-morpholin-4-ium-4-ylacetamide?
The canonical SMILES for N-[(4-bromophenyl)methylideneamino]-2-morpholin-4-ium-4-ylacetamide is O=C(C[NH+]1CCOCC1)NN=Cc1ccc(Br)cc1.
What is the InChIKey of N-[(4-bromophenyl)methylideneamino]-2-morpholin-4-ium-4-ylacetamide?
The InChIKey is PPLKBYIQBFKCEO-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H16BrN3O2/c14-12-3-1-11(2-4-12)9-15-16-13(18)10-17-5-7-19-8-6-17/h1-4,9H,5-8,10H2,(H,16,18)/p+1.
What are the key properties of N-[(4-bromophenyl)methylideneamino]-2-morpholin-4-ium-4-ylacetamide?
N-[(4-bromophenyl)methylideneamino]-2-morpholin-4-ium-4-ylacetamide has a molecular weight of 327.20 g/mol, XLogP of -0.19, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)methylideneamino]-2-morpholin-4-ium-4-ylacetamide is sourced from PubChem (CID 3458621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).