N-(4-fluorophenyl)-N'-[(2-phenylmethoxynaphthalen-1-yl)methylideneamino]butanediamide

C28H24FN3O3 — CID 3580883

IUPACN-(4-fluorophenyl)-N'-[(2-phenylmethoxynaphthalen-1-yl)methylideneamino]butanediamide
SMILESO=C(CCC(=O)Nc1ccc(F)cc1)NN=Cc1c(OCc2ccccc2)ccc2ccccc12
InChIInChI=1S/C28H24FN3O3/c29-22-11-13-23(14-12-22)31-27(33)16-17-28(34)32-30-18-25-24-9-5-4-8-21(24)10-15-26(25)35-19-20-6-2-1-3-7-20/h1-15,18H,16-17,19H2,(H,31,33)(H,32,34)
InChIKeyKKDMUXIQNKAMGQ-UHFFFAOYSA-N
MW469.52 g/mol
LogP5.43
Rot. Bonds9

About N-(4-fluorophenyl)-N'-[(2-phenylmethoxynaphthalen-1-yl)methylideneamino]butanediamide

N-(4-fluorophenyl)-N'-[(2-phenylmethoxynaphthalen-1-yl)methylideneamino]butanediamide (PubChem CID 3580883) has the molecular formula C28H24FN3O3 and a molecular weight of 469.52 g/mol. Its IUPAC name is N-(4-fluorophenyl)-N'-[(2-phenylmethoxynaphthalen-1-yl)methylideneamino]butanediamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-N'-[(2-phenylmethoxynaphthalen-1-yl)methylideneamino]butanediamide
PubChem CID3580883
Molecular FormulaC28H24FN3O3
Molecular Weight469.52 g/mol
Exact Mass469.18
IUPAC NameN-(4-fluorophenyl)-N'-[(2-phenylmethoxynaphthalen-1-yl)methylideneamino]butanediamide
SMILESO=C(CCC(=O)Nc1ccc(F)cc1)NN=Cc1c(OCc2ccccc2)ccc2ccccc12
InChIInChI=1S/C28H24FN3O3/c29-22-11-13-23(14-12-22)31-27(33)16-17-28(34)32-30-18-25-24-9-5-4-8-21(24)10-15-26(25)35-19-20-6-2-1-3-7-20/h1-15,18H,16-17,19H2,(H,31,33)(H,32,34)
InChIKeyKKDMUXIQNKAMGQ-UHFFFAOYSA-N
XLogP5.43
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.52
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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'-[(2-phenylmethoxynaphthalen-1-yl)methylideneamino]butanediamide
CID 3911519
N-phenyl-N'-[(2-phenylmethoxynaphthalen-1-yl)methylideneamino]propanediamide
CID 3675600
N-(4-fluorophenyl)-N'-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]butanediamide
CID 135562382
N-[(Z)-[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-naphthalen-2-yloxyacetamide
CID 6111701
N'-[(2-butoxynaphthalen-1-yl)methylideneamino]-N-(4-fluorophenyl)propanediamide
CID 5151939
2-(4-ethylphenoxy)-N-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylideneamino]acetamide
CID 5065891
N-[2-[2-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylidene]hydrazinyl]-2-oxoethyl]decanamide
CID 5077393
N-[2-[(2Z)-2-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylidene]hydrazinyl]-2-oxoethyl]naphthalene-1-carboxamide
CID 6021400
2-(4-chlorophenoxy)-N-[(Z)-[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylideneamino]acetamide
CID 6031148
2-(4-butoxyphenoxy)-N-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylideneamino]acetamide
CID 4601287
4-chloro-N-[(Z)-[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylideneamino]benzamide
CID 6058956
N-(4-phenoxyphenyl)-N'-[(E)-(2-phenylmethoxynaphthalen-1-yl)methylideneamino]oxamide
CID 25251113

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-N'-[(2-phenylmethoxynaphthalen-1-yl)methylideneamino]butanediamide?
The IUPAC name of N-(4-fluorophenyl)-N'-[(2-phenylmethoxynaphthalen-1-yl)methylideneamino]butanediamide (CID 3580883) is N-(4-fluorophenyl)-N'-[(2-phenylmethoxynaphthalen-1-yl)methylideneamino]butanediamide.
What is the SMILES notation for N-(4-fluorophenyl)-N'-[(2-phenylmethoxynaphthalen-1-yl)methylideneamino]butanediamide?
The canonical SMILES for N-(4-fluorophenyl)-N'-[(2-phenylmethoxynaphthalen-1-yl)methylideneamino]butanediamide is O=C(CCC(=O)Nc1ccc(F)cc1)NN=Cc1c(OCc2ccccc2)ccc2ccccc12.
What is the InChIKey of N-(4-fluorophenyl)-N'-[(2-phenylmethoxynaphthalen-1-yl)methylideneamino]butanediamide?
The InChIKey is KKDMUXIQNKAMGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN3O3/c29-22-11-13-23(14-12-22)31-27(33)16-17-28(34)32-30-18-25-24-9-5-4-8-21(24)10-15-26(25)35-19-20-6-2-1-3-7-20/h1-15,18H,16-17,19H2,(H,31,33)(H,32,34).
What are the key properties of N-(4-fluorophenyl)-N'-[(2-phenylmethoxynaphthalen-1-yl)methylideneamino]butanediamide?
N-(4-fluorophenyl)-N'-[(2-phenylmethoxynaphthalen-1-yl)methylideneamino]butanediamide has a molecular weight of 469.52 g/mol, XLogP of 5.43, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-N'-[(2-phenylmethoxynaphthalen-1-yl)methylideneamino]butanediamide is sourced from PubChem (CID 3580883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).