N-[(Z)-[4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-2-morpholin-4-ium-4-ylacetamide

C21H23N4O3+ — CID 7025797

IUPACN-[(Z)-[4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-2-morpholin-4-ium-4-ylacetamide
SMILESN#Cc1ccccc1COc1ccc(/C=N\NC(=O)C[NH+]2CCOCC2)cc1
InChIInChI=1S/C21H22N4O3/c22-13-18-3-1-2-4-19(18)16-28-20-7-5-17(6-8-20)14-23-24-21(26)15-25-9-11-27-12-10-25/h1-8,14H,9-12,15-16H2,(H,24,26)/p+1/b23-14-
InChIKeyUWMDBVVSDYILCK-UCQKPKSFSA-O
MW379.44 g/mol
LogP0.50
Rot. Bonds7

About N-[(Z)-[4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-2-morpholin-4-ium-4-ylacetamide

N-[(Z)-[4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-2-morpholin-4-ium-4-ylacetamide (PubChem CID 7025797) has the molecular formula C21H23N4O3+ and a molecular weight of 379.44 g/mol. Its IUPAC name is N-[(Z)-[4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-2-morpholin-4-ium-4-ylacetamide.

Molecular Properties

Compound NameN-[(Z)-[4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-2-morpholin-4-ium-4-ylacetamide
PubChem CID7025797
Molecular FormulaC21H23N4O3+
Molecular Weight379.44 g/mol
Exact Mass379.18
IUPAC NameN-[(Z)-[4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-2-morpholin-4-ium-4-ylacetamide
SMILESN#Cc1ccccc1COc1ccc(/C=N\NC(=O)C[NH+]2CCOCC2)cc1
InChIInChI=1S/C21H22N4O3/c22-13-18-3-1-2-4-19(18)16-28-20-7-5-17(6-8-20)14-23-24-21(26)15-25-9-11-27-12-10-25/h1-8,14H,9-12,15-16H2,(H,24,26)/p+1/b23-14-
InChIKeyUWMDBVVSDYILCK-UCQKPKSFSA-O
XLogP0.50
TPSA88.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[[4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-2-(4-iodoanilino)acetamide
CID 4561831
N-[(E)-[4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide
CID 126365396
N-[(4-bromophenyl)methylideneamino]-2-morpholin-4-ium-4-ylacetamide
CID 3458621
N-[[4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 1018695
N-[[4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-propan-2-ylpropanediamide
CID 5109215
N-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-2-(4-bromophenoxy)acetamide
CID 3668961
(1S,6S,7R)-N-[(Z)-[4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 124763475
N-[[4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-3-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]butanamide
CID 4230804
N-[1-[2-[[4-[(2-cyanophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 4313948
3-[4-[(2-cyanophenyl)methoxy]phenyl]prop-2-enoic acid
CID 900836
(E)-3-[4-[(2-cyanophenyl)methoxy]phenyl]prop-2-enoate
CID 7230511

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-2-morpholin-4-ium-4-ylacetamide?
The IUPAC name of N-[(Z)-[4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-2-morpholin-4-ium-4-ylacetamide (CID 7025797) is N-[(Z)-[4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-2-morpholin-4-ium-4-ylacetamide.
What is the SMILES notation for N-[(Z)-[4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-2-morpholin-4-ium-4-ylacetamide?
The canonical SMILES for N-[(Z)-[4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-2-morpholin-4-ium-4-ylacetamide is N#Cc1ccccc1COc1ccc(/C=N\NC(=O)C[NH+]2CCOCC2)cc1.
What is the InChIKey of N-[(Z)-[4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-2-morpholin-4-ium-4-ylacetamide?
The InChIKey is UWMDBVVSDYILCK-UCQKPKSFSA-O. The full InChI is InChI=1S/C21H22N4O3/c22-13-18-3-1-2-4-19(18)16-28-20-7-5-17(6-8-20)14-23-24-21(26)15-25-9-11-27-12-10-25/h1-8,14H,9-12,15-16H2,(H,24,26)/p+1/b23-14-.
What are the key properties of N-[(Z)-[4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-2-morpholin-4-ium-4-ylacetamide?
N-[(Z)-[4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-2-morpholin-4-ium-4-ylacetamide has a molecular weight of 379.44 g/mol, XLogP of 0.50, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-2-morpholin-4-ium-4-ylacetamide is sourced from PubChem (CID 7025797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).