N'-[(E)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-phenylethyl)propanediamide

C26H25FN4O4 — CID 94832214

IUPACN'-[(E)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-phenylethyl)propanediamide
SMILESO=C(CC(=O)N/N=C/c1ccc(OCC(=O)Nc2ccc(F)cc2)cc1)NCCc1ccccc1
InChIInChI=1S/C26H25FN4O4/c27-21-8-10-22(11-9-21)30-26(34)18-35-23-12-6-20(7-13-23)17-29-31-25(33)16-24(32)28-15-14-19-4-2-1-3-5-19/h1-13,17H,14-16,18H2,(H,28,32)(H,30,34)(H,31,33)/b29-17+
InChIKeyLRPRPVFRVHJEME-STBIYBPSSA-N
MW476.51 g/mol
LogP3.04
Rot. Bonds11

About N'-[(E)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-phenylethyl)propanediamide

N'-[(E)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-phenylethyl)propanediamide (PubChem CID 94832214) has the molecular formula C26H25FN4O4 and a molecular weight of 476.51 g/mol. Its IUPAC name is N'-[(E)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-phenylethyl)propanediamide.

Molecular Properties

Compound NameN'-[(E)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-phenylethyl)propanediamide
PubChem CID94832214
Molecular FormulaC26H25FN4O4
Molecular Weight476.51 g/mol
Exact Mass476.19
IUPAC NameN'-[(E)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-phenylethyl)propanediamide
SMILESO=C(CC(=O)N/N=C/c1ccc(OCC(=O)Nc2ccc(F)cc2)cc1)NCCc1ccccc1
InChIInChI=1S/C26H25FN4O4/c27-21-8-10-22(11-9-21)30-26(34)18-35-23-12-6-20(7-13-23)17-29-31-25(33)16-24(32)28-15-14-19-4-2-1-3-5-19/h1-13,17H,14-16,18H2,(H,28,32)(H,30,34)(H,31,33)/b29-17+
InChIKeyLRPRPVFRVHJEME-STBIYBPSSA-N
XLogP3.04
TPSA108.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.51
LogP ≤ 53.04
H-Bond Donors ≤ 53
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'}

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Related Compounds

N'-[[4-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-N-(2-phenylethyl)propanediamide
CID 3131651
N-benzyl-N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 94832352
N-(4-fluorophenyl)-2-[4-[(Z)-(phenylcarbamoylhydrazinylidene)methyl]phenoxy]acetamide
CID 6091071
N-[(E)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide
CID 126236043
N-benzyl-N'-[(E)-[4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]propanediamide
CID 94832235
N'-(benzylideneamino)-N-(2-phenylethyl)propanediamide
CID 3102448
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(E)-[4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]propanediamide
CID 98102295
N-phenyl-N'-[(4-phenylmethoxyphenyl)methylideneamino]propanediamide
CID 3990065
N-[(E)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-[(4-methoxyphenyl)sulfonyl-(2-phenylethyl)amino]acetamide
CID 98100472
4-[[[3-oxo-3-(2-phenylethylamino)propanoyl]hydrazinylidene]methyl]benzoic acid
CID 2254790
N-[(E)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-methylpropanamide
CID 94833202
N-benzyl-N'-[(E)-[4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]propanediamide
CID 94832239

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-phenylethyl)propanediamide?
The IUPAC name of N'-[(E)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-phenylethyl)propanediamide (CID 94832214) is N'-[(E)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-phenylethyl)propanediamide.
What is the SMILES notation for N'-[(E)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-phenylethyl)propanediamide?
The canonical SMILES for N'-[(E)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-phenylethyl)propanediamide is O=C(CC(=O)N/N=C/c1ccc(OCC(=O)Nc2ccc(F)cc2)cc1)NCCc1ccccc1.
What is the InChIKey of N'-[(E)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-phenylethyl)propanediamide?
The InChIKey is LRPRPVFRVHJEME-STBIYBPSSA-N. The full InChI is InChI=1S/C26H25FN4O4/c27-21-8-10-22(11-9-21)30-26(34)18-35-23-12-6-20(7-13-23)17-29-31-25(33)16-24(32)28-15-14-19-4-2-1-3-5-19/h1-13,17H,14-16,18H2,(H,28,32)(H,30,34)(H,31,33)/b29-17+.
What are the key properties of N'-[(E)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-phenylethyl)propanediamide?
N'-[(E)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-phenylethyl)propanediamide has a molecular weight of 476.51 g/mol, XLogP of 3.04, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-phenylethyl)propanediamide is sourced from PubChem (CID 94832214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).