N'-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(2-fluorophenyl)propanediamide

C21H19ClFN3O4 — CID 4026318

IUPACN'-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(2-fluorophenyl)propanediamide
SMILESC#CCOc1c(Cl)cc(C=NNC(=O)CC(=O)Nc2ccccc2F)cc1OCC
InChIInChI=1S/C21H19ClFN3O4/c1-3-9-30-21-15(22)10-14(11-18(21)29-4-2)13-24-26-20(28)12-19(27)25-17-8-6-5-7-16(17)23/h1,5-8,10-11,13H,4,9,12H2,2H3,(H,25,27)(H,26,28)
InChIKeyWPXDJWYRDFHULJ-UHFFFAOYSA-N
MW431.85 g/mol
LogP3.37
Rot. Bonds9

About N'-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(2-fluorophenyl)propanediamide

N'-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(2-fluorophenyl)propanediamide (PubChem CID 4026318) has the molecular formula C21H19ClFN3O4 and a molecular weight of 431.85 g/mol. Its IUPAC name is N'-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(2-fluorophenyl)propanediamide.

Molecular Properties

Compound NameN'-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(2-fluorophenyl)propanediamide
PubChem CID4026318
Molecular FormulaC21H19ClFN3O4
Molecular Weight431.85 g/mol
Exact Mass431.10
IUPAC NameN'-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(2-fluorophenyl)propanediamide
SMILESC#CCOc1c(Cl)cc(C=NNC(=O)CC(=O)Nc2ccccc2F)cc1OCC
InChIInChI=1S/C21H19ClFN3O4/c1-3-9-30-21-15(22)10-14(11-18(21)29-4-2)13-24-26-20(28)12-19(27)25-17-8-6-5-7-16(17)23/h1,5-8,10-11,13H,4,9,12H2,2H3,(H,25,27)(H,26,28)
InChIKeyWPXDJWYRDFHULJ-UHFFFAOYSA-N
XLogP3.37
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.85
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(3,4-dichlorophenyl)propanediamide
CID 3553064
N-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N'-(2-fluorophenyl)-2-methylpropanediamide
CID 3972220
N'-[(Z)-[3-chloro-5-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2,3-dichlorophenyl)oxamide
CID 126163255
N'-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(4-methylphenyl)propanediamide
CID 3430902
N'-[(Z)-[3-chloro-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-fluorophenyl)oxamide
CID 126273593
ethyl N-[(1R)-3-[(2Z)-2-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate
CID 126009525
methyl 2-[2-bromo-6-ethoxy-4-[[[3-(2-fluoroanilino)-3-oxopropanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 5152750
N'-[(3-ethoxy-4-propoxyphenyl)methylideneamino]-N-(2-fluorophenyl)propanediamide
CID 5040782
N'-[(Z)-[3-chloro-5-ethoxy-4-[2-(4-ethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-fluorophenyl)oxamide
CID 126168592
N'-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(2-fluorophenyl)butanediamide
CID 3978746
N-[(E)-(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-4-propoxybenzamide
CID 133169499
N'-[(Z)-[3-chloro-5-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3-propan-2-yloxypropyl)oxamide
CID 126168058

Frequently Asked Questions

What is the IUPAC name of N'-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(2-fluorophenyl)propanediamide?
The IUPAC name of N'-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(2-fluorophenyl)propanediamide (CID 4026318) is N'-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(2-fluorophenyl)propanediamide.
What is the SMILES notation for N'-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(2-fluorophenyl)propanediamide?
The canonical SMILES for N'-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(2-fluorophenyl)propanediamide is C#CCOc1c(Cl)cc(C=NNC(=O)CC(=O)Nc2ccccc2F)cc1OCC.
What is the InChIKey of N'-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(2-fluorophenyl)propanediamide?
The InChIKey is WPXDJWYRDFHULJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN3O4/c1-3-9-30-21-15(22)10-14(11-18(21)29-4-2)13-24-26-20(28)12-19(27)25-17-8-6-5-7-16(17)23/h1,5-8,10-11,13H,4,9,12H2,2H3,(H,25,27)(H,26,28).
What are the key properties of N'-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(2-fluorophenyl)propanediamide?
N'-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(2-fluorophenyl)propanediamide has a molecular weight of 431.85 g/mol, XLogP of 3.37, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(2-fluorophenyl)propanediamide is sourced from PubChem (CID 4026318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).