3-fluoro-N-[(4-heptoxyphenyl)methylideneamino]benzamide

C21H25FN2O2 — CID 3886255

IUPAC3-fluoro-N-[(4-heptoxyphenyl)methylideneamino]benzamide
SMILESCCCCCCCOc1ccc(C=NNC(=O)c2cccc(F)c2)cc1
InChIInChI=1S/C21H25FN2O2/c1-2-3-4-5-6-14-26-20-12-10-17(11-13-20)16-23-24-21(25)18-8-7-9-19(22)15-18/h7-13,15-16H,2-6,14H2,1H3,(H,24,25)
InChIKeyLRCRLLQEGREPFI-UHFFFAOYSA-N
MW356.44 g/mol
LogP4.94
Rot. Bonds10

About 3-fluoro-N-[(4-heptoxyphenyl)methylideneamino]benzamide

3-fluoro-N-[(4-heptoxyphenyl)methylideneamino]benzamide (PubChem CID 3886255) has the molecular formula C21H25FN2O2 and a molecular weight of 356.44 g/mol. Its IUPAC name is 3-fluoro-N-[(4-heptoxyphenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name3-fluoro-N-[(4-heptoxyphenyl)methylideneamino]benzamide
PubChem CID3886255
Molecular FormulaC21H25FN2O2
Molecular Weight356.44 g/mol
Exact Mass356.19
IUPAC Name3-fluoro-N-[(4-heptoxyphenyl)methylideneamino]benzamide
SMILESCCCCCCCOc1ccc(C=NNC(=O)c2cccc(F)c2)cc1
InChIInChI=1S/C21H25FN2O2/c1-2-3-4-5-6-14-26-20-12-10-17(11-13-20)16-23-24-21(25)18-8-7-9-19(22)15-18/h7-13,15-16H,2-6,14H2,1H3,(H,24,25)
InChIKeyLRCRLLQEGREPFI-UHFFFAOYSA-N
XLogP4.94
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.44
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

3-nitro-N-[(Z)-(4-pentoxyphenyl)methylideneamino]benzamide
CID 7676203
2-fluoro-N-[3-[[(E)-(4-pentoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide
CID 6876593
2-[(4-fluorobenzoyl)amino]-N-[(4-heptoxyphenyl)methylideneamino]benzamide
CID 3671539
N-[(4-bromophenyl)methylideneamino]-4-hexoxybenzamide
CID 4930486
3-fluoro-N-[[4-(pyridin-2-ylmethoxy)phenyl]methylideneamino]benzamide
CID 5103936
N-[(Z)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-fluorobenzamide
CID 6089080
N-[(Z)-(4-pentoxyphenyl)methylideneamino]dodecanamide
CID 6176857
N-[(Z)-(4-heptoxyphenyl)methylideneamino]octanamide
CID 6322467
[(E)-(4-heptoxyphenyl)methylideneamino]urea
CID 14915218
4-[(4-ethoxyphenoxy)methyl]-N-[(4-hexoxyphenyl)methylideneamino]benzamide
CID 4541932
N-[(Z)-(4-pentoxyphenyl)methylideneamino]acetamide
CID 9074224
4-propoxy-N-[(E)-(4-propoxyphenyl)methylideneamino]benzamide
CID 133169717

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[(4-heptoxyphenyl)methylideneamino]benzamide?
The IUPAC name of 3-fluoro-N-[(4-heptoxyphenyl)methylideneamino]benzamide (CID 3886255) is 3-fluoro-N-[(4-heptoxyphenyl)methylideneamino]benzamide.
What is the SMILES notation for 3-fluoro-N-[(4-heptoxyphenyl)methylideneamino]benzamide?
The canonical SMILES for 3-fluoro-N-[(4-heptoxyphenyl)methylideneamino]benzamide is CCCCCCCOc1ccc(C=NNC(=O)c2cccc(F)c2)cc1.
What is the InChIKey of 3-fluoro-N-[(4-heptoxyphenyl)methylideneamino]benzamide?
The InChIKey is LRCRLLQEGREPFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O2/c1-2-3-4-5-6-14-26-20-12-10-17(11-13-20)16-23-24-21(25)18-8-7-9-19(22)15-18/h7-13,15-16H,2-6,14H2,1H3,(H,24,25).
What are the key properties of 3-fluoro-N-[(4-heptoxyphenyl)methylideneamino]benzamide?
3-fluoro-N-[(4-heptoxyphenyl)methylideneamino]benzamide has a molecular weight of 356.44 g/mol, XLogP of 4.94, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[(4-heptoxyphenyl)methylideneamino]benzamide is sourced from PubChem (CID 3886255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).