N'-[(2-butoxyphenyl)methylideneamino]-N-(2-fluorophenyl)propanediamide

C20H22FN3O3 — CID 5126962

IUPACN'-[(2-butoxyphenyl)methylideneamino]-N-(2-fluorophenyl)propanediamide
SMILESCCCCOc1ccccc1C=NNC(=O)CC(=O)Nc1ccccc1F
InChIInChI=1S/C20H22FN3O3/c1-2-3-12-27-18-11-7-4-8-15(18)14-22-24-20(26)13-19(25)23-17-10-6-5-9-16(17)21/h4-11,14H,2-3,12-13H2,1H3,(H,23,25)(H,24,26)
InChIKeyLZYUCITZOZBFBY-UHFFFAOYSA-N
MW371.41 g/mol
LogP3.48
Rot. Bonds9

About N'-[(2-butoxyphenyl)methylideneamino]-N-(2-fluorophenyl)propanediamide

N'-[(2-butoxyphenyl)methylideneamino]-N-(2-fluorophenyl)propanediamide (PubChem CID 5126962) has the molecular formula C20H22FN3O3 and a molecular weight of 371.41 g/mol. Its IUPAC name is N'-[(2-butoxyphenyl)methylideneamino]-N-(2-fluorophenyl)propanediamide.

Molecular Properties

Compound NameN'-[(2-butoxyphenyl)methylideneamino]-N-(2-fluorophenyl)propanediamide
PubChem CID5126962
Molecular FormulaC20H22FN3O3
Molecular Weight371.41 g/mol
Exact Mass371.16
IUPAC NameN'-[(2-butoxyphenyl)methylideneamino]-N-(2-fluorophenyl)propanediamide
SMILESCCCCOc1ccccc1C=NNC(=O)CC(=O)Nc1ccccc1F
InChIInChI=1S/C20H22FN3O3/c1-2-3-12-27-18-11-7-4-8-15(18)14-22-24-20(26)13-19(25)23-17-10-6-5-9-16(17)21/h4-11,14H,2-3,12-13H2,1H3,(H,23,25)(H,24,26)
InChIKeyLZYUCITZOZBFBY-UHFFFAOYSA-N
XLogP3.48
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.41
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(2-fluorophenyl)-N'-[(Z)-(2-propoxyphenyl)methylideneamino]oxamide
CID 8988803
N-(2-fluorophenyl)-N'-[(2-methoxyphenyl)methylideneamino]butanediamide
CID 3921496
N'-[(3-ethoxy-4-propoxyphenyl)methylideneamino]-N-(2-fluorophenyl)propanediamide
CID 5040782
N-(4-fluorophenyl)-N'-[(2-propoxyphenyl)methylideneamino]butanediamide
CID 4542662
N-[(Z)-(2-ethoxyphenyl)methylideneamino]pentanamide
CID 5381098
N'-[[4-(diethylamino)-2-methoxyphenyl]methylideneamino]-N-(2-fluorophenyl)propanediamide
CID 4026615
N'-[(Z)-[2-[2-(2-ethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-fluorophenyl)oxamide
CID 126266532
1,3-bis[(E)-(2-propoxyphenyl)methylideneamino]urea
CID 5332460
N'-[(2-butoxynaphthalen-1-yl)methylideneamino]-N-(4-fluorophenyl)propanediamide
CID 5151939
N-[(2-pentoxyphenyl)methylideneamino]benzamide
CID 5219776
N-(2-fluorophenyl)-N'-[(Z)-[2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]oxamide
CID 8930437
2-(4-chlorophenyl)-N-[(Z)-(2-heptoxyphenyl)methylideneamino]acetamide
CID 110515792

Frequently Asked Questions

What is the IUPAC name of N'-[(2-butoxyphenyl)methylideneamino]-N-(2-fluorophenyl)propanediamide?
The IUPAC name of N'-[(2-butoxyphenyl)methylideneamino]-N-(2-fluorophenyl)propanediamide (CID 5126962) is N'-[(2-butoxyphenyl)methylideneamino]-N-(2-fluorophenyl)propanediamide.
What is the SMILES notation for N'-[(2-butoxyphenyl)methylideneamino]-N-(2-fluorophenyl)propanediamide?
The canonical SMILES for N'-[(2-butoxyphenyl)methylideneamino]-N-(2-fluorophenyl)propanediamide is CCCCOc1ccccc1C=NNC(=O)CC(=O)Nc1ccccc1F.
What is the InChIKey of N'-[(2-butoxyphenyl)methylideneamino]-N-(2-fluorophenyl)propanediamide?
The InChIKey is LZYUCITZOZBFBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O3/c1-2-3-12-27-18-11-7-4-8-15(18)14-22-24-20(26)13-19(25)23-17-10-6-5-9-16(17)21/h4-11,14H,2-3,12-13H2,1H3,(H,23,25)(H,24,26).
What are the key properties of N'-[(2-butoxyphenyl)methylideneamino]-N-(2-fluorophenyl)propanediamide?
N'-[(2-butoxyphenyl)methylideneamino]-N-(2-fluorophenyl)propanediamide has a molecular weight of 371.41 g/mol, XLogP of 3.48, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2-butoxyphenyl)methylideneamino]-N-(2-fluorophenyl)propanediamide is sourced from PubChem (CID 5126962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).