N-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-4-[(E)-methoxyiminomethyl]benzamide

C22H25ClFN3O3 — CID 60556168

IUPACN-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-4-[(E)-methoxyiminomethyl]benzamide
SMILESCO/N=C/c1ccc(C(=O)NCC(c2c(F)cccc2Cl)N2CCOC(C)C2)cc1
InChIInChI=1S/C22H25ClFN3O3/c1-15-14-27(10-11-30-15)20(21-18(23)4-3-5-19(21)24)13-25-22(28)17-8-6-16(7-9-17)12-26-29-2/h3-9,12,15,20H,10-11,13-14H2,1-2H3,(H,25,28)/b26-12+
InChIKeyWPVOYOZDSBGFKJ-RPPGKUMJSA-N
MW433.91 g/mol
LogP3.65
Rot. Bonds7

About N-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-4-[(E)-methoxyiminomethyl]benzamide

N-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-4-[(E)-methoxyiminomethyl]benzamide (PubChem CID 60556168) has the molecular formula C22H25ClFN3O3 and a molecular weight of 433.91 g/mol. Its IUPAC name is N-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-4-[(E)-methoxyiminomethyl]benzamide.

Molecular Properties

Compound NameN-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-4-[(E)-methoxyiminomethyl]benzamide
PubChem CID60556168
Molecular FormulaC22H25ClFN3O3
Molecular Weight433.91 g/mol
Exact Mass433.16
IUPAC NameN-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-4-[(E)-methoxyiminomethyl]benzamide
SMILESCO/N=C/c1ccc(C(=O)NCC(c2c(F)cccc2Cl)N2CCOC(C)C2)cc1
InChIInChI=1S/C22H25ClFN3O3/c1-15-14-27(10-11-30-15)20(21-18(23)4-3-5-19(21)24)13-25-22(28)17-8-6-16(7-9-17)12-26-29-2/h3-9,12,15,20H,10-11,13-14H2,1-2H3,(H,25,28)/b26-12+
InChIKeyWPVOYOZDSBGFKJ-RPPGKUMJSA-N
XLogP3.65
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.91
LogP ≤ 53.65
H-Bond Donors ≤ 51
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

2-chloro-N-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]benzamide
CID 47035989
2-chloro-N-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-6-fluorobenzamide
CID 55714599
N-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]acetamide
CID 51080950
N-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-4-pyridin-3-yloxybenzamide
CID 60588609
N-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-1-methylpyrazole-4-carboxamide
CID 86990626
N-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-2-oxo-1H-pyridine-4-carboxamide
CID 154750278
N-[(2S)-2-(2-chloro-6-fluorophenyl)-2-[(2R)-2-methylmorpholin-4-yl]ethyl]-3-methylbutanamide
CID 94866265
2-amino-N-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-2-methylpropanamide
CID 119849364
4-chloro-N-[(2R)-2-(2-chloro-6-fluorophenyl)-2-[(2R)-2-methylmorpholin-4-yl]ethyl]-1-methylpyrrole-2-carboxamide
CID 52501681
N-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-1-oxidopyridin-1-ium-2-carboxamide
CID 60513372
N-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-4-(methylamino)butanamide
CID 119849366
(2S)-2-amino-N-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-3,3-dimethylbutanamide
CID 119849378

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-4-[(E)-methoxyiminomethyl]benzamide?
The IUPAC name of N-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-4-[(E)-methoxyiminomethyl]benzamide (CID 60556168) is N-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-4-[(E)-methoxyiminomethyl]benzamide.
What is the SMILES notation for N-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-4-[(E)-methoxyiminomethyl]benzamide?
The canonical SMILES for N-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-4-[(E)-methoxyiminomethyl]benzamide is CO/N=C/c1ccc(C(=O)NCC(c2c(F)cccc2Cl)N2CCOC(C)C2)cc1.
What is the InChIKey of N-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-4-[(E)-methoxyiminomethyl]benzamide?
The InChIKey is WPVOYOZDSBGFKJ-RPPGKUMJSA-N. The full InChI is InChI=1S/C22H25ClFN3O3/c1-15-14-27(10-11-30-15)20(21-18(23)4-3-5-19(21)24)13-25-22(28)17-8-6-16(7-9-17)12-26-29-2/h3-9,12,15,20H,10-11,13-14H2,1-2H3,(H,25,28)/b26-12+.
What are the key properties of N-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-4-[(E)-methoxyiminomethyl]benzamide?
N-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-4-[(E)-methoxyiminomethyl]benzamide has a molecular weight of 433.91 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-4-[(E)-methoxyiminomethyl]benzamide is sourced from PubChem (CID 60556168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).