N'-(4-chloro-2-fluorophenyl)-N-(3-methoxyanilino)-3,3-dimethyl-2-oxobutanimidamide

C19H21ClFN3O2 — CID 156578313

IUPACN'-(4-chloro-2-fluorophenyl)-N-(3-methoxyanilino)-3,3-dimethyl-2-oxobutanimidamide
SMILESCOc1cccc(NN/C(=N\c2ccc(Cl)cc2F)C(=O)C(C)(C)C)c1
InChIInChI=1S/C19H21ClFN3O2/c1-19(2,3)17(25)18(22-16-9-8-12(20)10-15(16)21)24-23-13-6-5-7-14(11-13)26-4/h5-11,23H,1-4H3,(H,22,24)
InChIKeyWRFHWDKWJYQQJQ-UHFFFAOYSA-N
MW377.85 g/mol
LogP4.75
Rot. Bonds5

About N'-(4-chloro-2-fluorophenyl)-N-(3-methoxyanilino)-3,3-dimethyl-2-oxobutanimidamide

N'-(4-chloro-2-fluorophenyl)-N-(3-methoxyanilino)-3,3-dimethyl-2-oxobutanimidamide (PubChem CID 156578313) has the molecular formula C19H21ClFN3O2 and a molecular weight of 377.85 g/mol. Its IUPAC name is N'-(4-chloro-2-fluorophenyl)-N-(3-methoxyanilino)-3,3-dimethyl-2-oxobutanimidamide.

Molecular Properties

Compound NameN'-(4-chloro-2-fluorophenyl)-N-(3-methoxyanilino)-3,3-dimethyl-2-oxobutanimidamide
PubChem CID156578313
Molecular FormulaC19H21ClFN3O2
Molecular Weight377.85 g/mol
Exact Mass377.13
IUPAC NameN'-(4-chloro-2-fluorophenyl)-N-(3-methoxyanilino)-3,3-dimethyl-2-oxobutanimidamide
SMILESCOc1cccc(NN/C(=N\c2ccc(Cl)cc2F)C(=O)C(C)(C)C)c1
InChIInChI=1S/C19H21ClFN3O2/c1-19(2,3)17(25)18(22-16-9-8-12(20)10-15(16)21)24-23-13-6-5-7-14(11-13)26-4/h5-11,23H,1-4H3,(H,22,24)
InChIKeyWRFHWDKWJYQQJQ-UHFFFAOYSA-N
XLogP4.75
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.85
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-chloro-2-fluorophenyl)-N-(3-methoxyphenyl)acetamide
CID 56920149
N-(3-fluorophenyl)-N'-(3-methoxyphenyl)-2,2-dimethylpropanediamide
CID 108969376
N'-(3-chlorophenyl)-2-hydroxy-4-methoxybenzohydrazide
CID 43054057
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium
CID 9166865
2-fluoro-5-(3-methoxyanilino)benzoic acid
CID 82537034
N-(2-chloroanilino)-N'-(3-methoxyphenyl)-2-oxopropanimidamide
CID 11034476
N-[(4-chlorophenyl)methyl]-3-(3-methoxyanilino)propanamide
CID 109021721
2-(3-chloro-4-fluorophenoxy)-N-(3-methoxyphenyl)acetamide
CID 7751222
1-(2-bromo-4-chlorophenyl)-3-(3-methoxyphenyl)urea
CID 81003505
6-N-(3,4-difluorophenyl)-2-N-(3-methoxyphenyl)pyridine-2,6-dicarboxamide
CID 109100953
1-(5-chloro-2-fluorophenyl)-3-(3-methoxyphenyl)propan-2-one
CID 103047948
2-(4-fluorophenyl)-N-(3-methoxyphenyl)-2-methylpropanamide
CID 113197444

Frequently Asked Questions

What is the IUPAC name of N'-(4-chloro-2-fluorophenyl)-N-(3-methoxyanilino)-3,3-dimethyl-2-oxobutanimidamide?
The IUPAC name of N'-(4-chloro-2-fluorophenyl)-N-(3-methoxyanilino)-3,3-dimethyl-2-oxobutanimidamide (CID 156578313) is N'-(4-chloro-2-fluorophenyl)-N-(3-methoxyanilino)-3,3-dimethyl-2-oxobutanimidamide.
What is the SMILES notation for N'-(4-chloro-2-fluorophenyl)-N-(3-methoxyanilino)-3,3-dimethyl-2-oxobutanimidamide?
The canonical SMILES for N'-(4-chloro-2-fluorophenyl)-N-(3-methoxyanilino)-3,3-dimethyl-2-oxobutanimidamide is COc1cccc(NN/C(=N\c2ccc(Cl)cc2F)C(=O)C(C)(C)C)c1.
What is the InChIKey of N'-(4-chloro-2-fluorophenyl)-N-(3-methoxyanilino)-3,3-dimethyl-2-oxobutanimidamide?
The InChIKey is WRFHWDKWJYQQJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClFN3O2/c1-19(2,3)17(25)18(22-16-9-8-12(20)10-15(16)21)24-23-13-6-5-7-14(11-13)26-4/h5-11,23H,1-4H3,(H,22,24).
What are the key properties of N'-(4-chloro-2-fluorophenyl)-N-(3-methoxyanilino)-3,3-dimethyl-2-oxobutanimidamide?
N'-(4-chloro-2-fluorophenyl)-N-(3-methoxyanilino)-3,3-dimethyl-2-oxobutanimidamide has a molecular weight of 377.85 g/mol, XLogP of 4.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-chloro-2-fluorophenyl)-N-(3-methoxyanilino)-3,3-dimethyl-2-oxobutanimidamide is sourced from PubChem (CID 156578313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).