N-[(E)-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide

C21H24ClFN2O3 — CID 126247020

IUPACN-[(E)-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide
SMILESCCOc1cc(/C=N/NC(=O)Cc2ccc(F)cc2)cc(Cl)c1O[C@H](C)CC
InChIInChI=1S/C21H24ClFN2O3/c1-4-14(3)28-21-18(22)10-16(11-19(21)27-5-2)13-24-25-20(26)12-15-6-8-17(23)9-7-15/h6-11,13-14H,4-5,12H2,1-3H3,(H,25,26)/b24-13+/t14-/m1/s1
InChIKeyQCIMGMIGXJOQMF-FIKYGGOLSA-N
MW406.89 g/mol
LogP4.75
Rot. Bonds9

About N-[(E)-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide

N-[(E)-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide (PubChem CID 126247020) has the molecular formula C21H24ClFN2O3 and a molecular weight of 406.89 g/mol. Its IUPAC name is N-[(E)-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide.

Molecular Properties

Compound NameN-[(E)-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide
PubChem CID126247020
Molecular FormulaC21H24ClFN2O3
Molecular Weight406.89 g/mol
Exact Mass406.15
IUPAC NameN-[(E)-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide
SMILESCCOc1cc(/C=N/NC(=O)Cc2ccc(F)cc2)cc(Cl)c1O[C@H](C)CC
InChIInChI=1S/C21H24ClFN2O3/c1-4-14(3)28-21-18(22)10-16(11-19(21)27-5-2)13-24-25-20(26)12-15-6-8-17(23)9-7-15/h6-11,13-14H,4-5,12H2,1-3H3,(H,25,26)/b24-13+/t14-/m1/s1
InChIKeyQCIMGMIGXJOQMF-FIKYGGOLSA-N
XLogP4.75
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.89
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N-[(Z)-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]methylideneamino]acetamide
CID 126020491
N-[(Z)-(3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]-2-(4-chlorophenyl)acetamide
CID 110515767
N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide
CID 126251896
ethyl 2-[2-chloro-4-[(E)-[[2-(4-fluorophenyl)acetyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetate
CID 126242616
ethyl 2-[2-bromo-6-ethoxy-4-[(E)-[[2-(4-fluorophenyl)acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 126227618
N-[(E)-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-(4-ethylphenyl)acetamide
CID 126368624
N-[(Z)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]-2-phenylacetamide
CID 110515314
N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide
CID 126238706
N-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-hydroxyphenyl)acetamide
CID 136789438
N-[(E)-(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]benzamide
CID 110507222
2-bromo-N-[(E)-[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 17245484
N-[(E)-[3-bromo-5-chloro-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide
CID 126257975

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide?
The IUPAC name of N-[(E)-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide (CID 126247020) is N-[(E)-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide.
What is the SMILES notation for N-[(E)-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide?
The canonical SMILES for N-[(E)-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide is CCOc1cc(/C=N/NC(=O)Cc2ccc(F)cc2)cc(Cl)c1O[C@H](C)CC.
What is the InChIKey of N-[(E)-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide?
The InChIKey is QCIMGMIGXJOQMF-FIKYGGOLSA-N. The full InChI is InChI=1S/C21H24ClFN2O3/c1-4-14(3)28-21-18(22)10-16(11-19(21)27-5-2)13-24-25-20(26)12-15-6-8-17(23)9-7-15/h6-11,13-14H,4-5,12H2,1-3H3,(H,25,26)/b24-13+/t14-/m1/s1.
What are the key properties of N-[(E)-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide?
N-[(E)-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide has a molecular weight of 406.89 g/mol, XLogP of 4.75, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 126247020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).