2-[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]-N-(4-fluorophenyl)acetamide

C16H16ClFN4O2 — CID 111089345

IUPAC2-[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]-N-(4-fluorophenyl)acetamide
SMILESCOc1ccc(N/C(N)=N/CC(=O)Nc2ccc(F)cc2)cc1Cl
InChIInChI=1S/C16H16ClFN4O2/c1-24-14-7-6-12(8-13(14)17)22-16(19)20-9-15(23)21-11-4-2-10(18)3-5-11/h2-8H,9H2,1H3,(H,21,23)(H3,19,20,22)
InChIKeyREACKEKQGYIVNT-UHFFFAOYSA-N
MW350.78 g/mol
LogP2.85
Rot. Bonds5

About 2-[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]-N-(4-fluorophenyl)acetamide

2-[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]-N-(4-fluorophenyl)acetamide (PubChem CID 111089345) has the molecular formula C16H16ClFN4O2 and a molecular weight of 350.78 g/mol. Its IUPAC name is 2-[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]-N-(4-fluorophenyl)acetamide
PubChem CID111089345
Molecular FormulaC16H16ClFN4O2
Molecular Weight350.78 g/mol
Exact Mass350.09
IUPAC Name2-[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]-N-(4-fluorophenyl)acetamide
SMILESCOc1ccc(N/C(N)=N/CC(=O)Nc2ccc(F)cc2)cc1Cl
InChIInChI=1S/C16H16ClFN4O2/c1-24-14-7-6-12(8-13(14)17)22-16(19)20-9-15(23)21-11-4-2-10(18)3-5-11/h2-8H,9H2,1H3,(H,21,23)(H3,19,20,22)
InChIKeyREACKEKQGYIVNT-UHFFFAOYSA-N
XLogP2.85
TPSA88.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.78
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 111028388
N-(3-chloro-4-methoxyphenyl)-2-(4-fluoroanilino)acetamide
CID 26416543
1-(3-chloro-4-methoxyphenyl)-2-ethylguanidine
CID 62379243
1-(3-chloro-4-methoxyphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111040302
1-(3-chloro-4-methoxyphenyl)-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111824671
1-(3-chloro-4-methoxyphenyl)-2-propylguanidine
CID 62379415
N-(3-chloro-4-methoxyphenyl)-2-(4-fluorophenyl)sulfanylacetamide
CID 972558
methyl N-[4-[[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide
CID 111066322
1-(3-chloro-4-methoxyphenyl)-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]guanidine;hydroiodide
CID 111082642
1-(3-chloro-4-methoxyphenyl)-2-propylguanidine;hydroiodide
CID 110912605
2-butyl-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide
CID 111023202
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
CID 41296976

Frequently Asked Questions

What is the IUPAC name of 2-[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]-N-(4-fluorophenyl)acetamide (CID 111089345) is 2-[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]-N-(4-fluorophenyl)acetamide is COc1ccc(N/C(N)=N/CC(=O)Nc2ccc(F)cc2)cc1Cl.
What is the InChIKey of 2-[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]-N-(4-fluorophenyl)acetamide?
The InChIKey is REACKEKQGYIVNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClFN4O2/c1-24-14-7-6-12(8-13(14)17)22-16(19)20-9-15(23)21-11-4-2-10(18)3-5-11/h2-8H,9H2,1H3,(H,21,23)(H3,19,20,22).
What are the key properties of 2-[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]-N-(4-fluorophenyl)acetamide?
2-[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]-N-(4-fluorophenyl)acetamide has a molecular weight of 350.78 g/mol, XLogP of 2.85, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 111089345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).