N-[(E)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N'-(2-fluorophenyl)-2-methylpropanediamide

C19H19ClFN3O4 — CID 135716563

IUPACN-[(E)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N'-(2-fluorophenyl)-2-methylpropanediamide
SMILESCCOc1cc(/C=N/NC(=O)C(C)C(=O)Nc2ccccc2F)cc(Cl)c1O
InChIInChI=1S/C19H19ClFN3O4/c1-3-28-16-9-12(8-13(20)17(16)25)10-22-24-19(27)11(2)18(26)23-15-7-5-4-6-14(15)21/h4-11,25H,3H2,1-2H3,(H,23,26)(H,24,27)/b22-10+
InChIKeyQSIQWOQYNYQELK-LSHDLFTRSA-N
MW407.83 g/mol
LogP3.31
Rot. Bonds7

About N-[(E)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N'-(2-fluorophenyl)-2-methylpropanediamide

N-[(E)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N'-(2-fluorophenyl)-2-methylpropanediamide (PubChem CID 135716563) has the molecular formula C19H19ClFN3O4 and a molecular weight of 407.83 g/mol. Its IUPAC name is N-[(E)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N'-(2-fluorophenyl)-2-methylpropanediamide.

Molecular Properties

Compound NameN-[(E)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N'-(2-fluorophenyl)-2-methylpropanediamide
PubChem CID135716563
Molecular FormulaC19H19ClFN3O4
Molecular Weight407.83 g/mol
Exact Mass407.10
IUPAC NameN-[(E)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N'-(2-fluorophenyl)-2-methylpropanediamide
SMILESCCOc1cc(/C=N/NC(=O)C(C)C(=O)Nc2ccccc2F)cc(Cl)c1O
InChIInChI=1S/C19H19ClFN3O4/c1-3-28-16-9-12(8-13(20)17(16)25)10-22-24-19(27)11(2)18(26)23-15-7-5-4-6-14(15)21/h4-11,25H,3H2,1-2H3,(H,23,26)(H,24,27)/b22-10+
InChIKeyQSIQWOQYNYQELK-LSHDLFTRSA-N
XLogP3.31
TPSA100.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.83
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N'-(2-fluorophenyl)-2-methylpropanediamide
CID 3972220
N-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N'-(2-fluorophenyl)-2-methylpropanediamide
CID 3367015
ethyl 2-[2-ethoxy-4-[[[3-(2-fluoroanilino)-2-methyl-3-oxopropanoyl]hydrazinylidene]methyl]-6-iodophenoxy]acetate
CID 4541109
N-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N'-(2-fluorophenyl)-2-methylpropanediamide
CID 4210486
N-[(E)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2,2-diphenylacetamide
CID 137156032
(2S)-N-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-hydroxy-2-phenylacetamide
CID 137138694
N'-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(2-methoxyphenyl)oxamide
CID 137059421
N-[(E)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]benzamide
CID 135643375
N-(2-bromophenyl)-N'-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-methylpropanediamide
CID 3487671
N'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-(2-bromophenyl)-2-methylpropanediamide
CID 3971925
5-chloro-N-[(E)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-hydroxybenzamide
CID 135784386
2-bromo-N-[(E)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]benzamide
CID 135554853

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N'-(2-fluorophenyl)-2-methylpropanediamide?
The IUPAC name of N-[(E)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N'-(2-fluorophenyl)-2-methylpropanediamide (CID 135716563) is N-[(E)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N'-(2-fluorophenyl)-2-methylpropanediamide.
What is the SMILES notation for N-[(E)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N'-(2-fluorophenyl)-2-methylpropanediamide?
The canonical SMILES for N-[(E)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N'-(2-fluorophenyl)-2-methylpropanediamide is CCOc1cc(/C=N/NC(=O)C(C)C(=O)Nc2ccccc2F)cc(Cl)c1O.
What is the InChIKey of N-[(E)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N'-(2-fluorophenyl)-2-methylpropanediamide?
The InChIKey is QSIQWOQYNYQELK-LSHDLFTRSA-N. The full InChI is InChI=1S/C19H19ClFN3O4/c1-3-28-16-9-12(8-13(20)17(16)25)10-22-24-19(27)11(2)18(26)23-15-7-5-4-6-14(15)21/h4-11,25H,3H2,1-2H3,(H,23,26)(H,24,27)/b22-10+.
What are the key properties of N-[(E)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N'-(2-fluorophenyl)-2-methylpropanediamide?
N-[(E)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N'-(2-fluorophenyl)-2-methylpropanediamide has a molecular weight of 407.83 g/mol, XLogP of 3.31, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N'-(2-fluorophenyl)-2-methylpropanediamide is sourced from PubChem (CID 135716563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).