N-(4-fluorophenyl)-N'-[(4-prop-2-ynoxyphenyl)methylideneamino]propanediamide

C19H16FN3O3 — CID 5004330

IUPACN-(4-fluorophenyl)-N'-[(4-prop-2-ynoxyphenyl)methylideneamino]propanediamide
SMILESC#CCOc1ccc(C=NNC(=O)CC(=O)Nc2ccc(F)cc2)cc1
InChIInChI=1S/C19H16FN3O3/c1-2-11-26-17-9-3-14(4-10-17)13-21-23-19(25)12-18(24)22-16-7-5-15(20)6-8-16/h1,3-10,13H,11-12H2,(H,22,24)(H,23,25)
InChIKeyBJNLBTMBSBMTRQ-UHFFFAOYSA-N
MW353.35 g/mol
LogP2.32
Rot. Bonds7

About N-(4-fluorophenyl)-N'-[(4-prop-2-ynoxyphenyl)methylideneamino]propanediamide

N-(4-fluorophenyl)-N'-[(4-prop-2-ynoxyphenyl)methylideneamino]propanediamide (PubChem CID 5004330) has the molecular formula C19H16FN3O3 and a molecular weight of 353.35 g/mol. Its IUPAC name is N-(4-fluorophenyl)-N'-[(4-prop-2-ynoxyphenyl)methylideneamino]propanediamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-N'-[(4-prop-2-ynoxyphenyl)methylideneamino]propanediamide
PubChem CID5004330
Molecular FormulaC19H16FN3O3
Molecular Weight353.35 g/mol
Exact Mass353.12
IUPAC NameN-(4-fluorophenyl)-N'-[(4-prop-2-ynoxyphenyl)methylideneamino]propanediamide
SMILESC#CCOc1ccc(C=NNC(=O)CC(=O)Nc2ccc(F)cc2)cc1
InChIInChI=1S/C19H16FN3O3/c1-2-11-26-17-9-3-14(4-10-17)13-21-23-19(25)12-18(24)22-16-7-5-15(20)6-8-16/h1,3-10,13H,11-12H2,(H,22,24)(H,23,25)
InChIKeyBJNLBTMBSBMTRQ-UHFFFAOYSA-N
XLogP2.32
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.35
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(4-methoxyphenyl)-N'-[(4-prop-2-ynoxyphenyl)methylideneamino]propanediamide
CID 3979291
N-(4-methylphenyl)-N'-[(4-prop-2-ynoxyphenyl)methylideneamino]propanediamide
CID 3932506
N-[(E)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide
CID 126236043
N'-hydroxy-N-[(E)-(4-prop-2-ynoxyphenyl)methylideneamino]hexanediamide
CID 23760404
N-(4-fluorophenyl)-N'-[[4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]propanediamide
CID 5022696
N-(4-fluorophenyl)-N'-[(4-methylsulfanylphenyl)methylideneamino]propanediamide
CID 4218868
8-oxo-8-[(2E)-2-[(4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]octanoic acid
CID 23902604
N'-[(E)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-phenylethyl)propanediamide
CID 94832214
N-phenyl-N'-[(4-phenylmethoxyphenyl)methylideneamino]propanediamide
CID 3990065
N-[(E)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-methylpropanamide
CID 94833202
N-(4-fluorophenyl)-2-[4-[(Z)-(phenylcarbamoylhydrazinylidene)methyl]phenoxy]acetamide
CID 6091071
N-(4-fluorophenyl)-N'-[(Z)-(4-propoxyphenyl)methylideneamino]oxamide
CID 8988930

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-N'-[(4-prop-2-ynoxyphenyl)methylideneamino]propanediamide?
The IUPAC name of N-(4-fluorophenyl)-N'-[(4-prop-2-ynoxyphenyl)methylideneamino]propanediamide (CID 5004330) is N-(4-fluorophenyl)-N'-[(4-prop-2-ynoxyphenyl)methylideneamino]propanediamide.
What is the SMILES notation for N-(4-fluorophenyl)-N'-[(4-prop-2-ynoxyphenyl)methylideneamino]propanediamide?
The canonical SMILES for N-(4-fluorophenyl)-N'-[(4-prop-2-ynoxyphenyl)methylideneamino]propanediamide is C#CCOc1ccc(C=NNC(=O)CC(=O)Nc2ccc(F)cc2)cc1.
What is the InChIKey of N-(4-fluorophenyl)-N'-[(4-prop-2-ynoxyphenyl)methylideneamino]propanediamide?
The InChIKey is BJNLBTMBSBMTRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN3O3/c1-2-11-26-17-9-3-14(4-10-17)13-21-23-19(25)12-18(24)22-16-7-5-15(20)6-8-16/h1,3-10,13H,11-12H2,(H,22,24)(H,23,25).
What are the key properties of N-(4-fluorophenyl)-N'-[(4-prop-2-ynoxyphenyl)methylideneamino]propanediamide?
N-(4-fluorophenyl)-N'-[(4-prop-2-ynoxyphenyl)methylideneamino]propanediamide has a molecular weight of 353.35 g/mol, XLogP of 2.32, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-N'-[(4-prop-2-ynoxyphenyl)methylideneamino]propanediamide is sourced from PubChem (CID 5004330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).