N-[6-(2-aminoanilino)-6-oxohex-4-enyl]-4-fluorobenzamide

C19H20FN3O2 — CID 67218680

IUPACN-[6-(2-aminoanilino)-6-oxohex-4-enyl]-4-fluorobenzamide
SMILESNc1ccccc1NC(=O)C=CCCCNC(=O)c1ccc(F)cc1
InChIInChI=1S/C19H20FN3O2/c20-15-11-9-14(10-12-15)19(25)22-13-5-1-2-8-18(24)23-17-7-4-3-6-16(17)21/h2-4,6-12H,1,5,13,21H2,(H,22,25)(H,23,24)
InChIKeyKZAJRHYHHPPORP-UHFFFAOYSA-N
MW341.39 g/mol
LogP3.11
Rot. Bonds7

About N-[6-(2-aminoanilino)-6-oxohex-4-enyl]-4-fluorobenzamide

N-[6-(2-aminoanilino)-6-oxohex-4-enyl]-4-fluorobenzamide (PubChem CID 67218680) has the molecular formula C19H20FN3O2 and a molecular weight of 341.39 g/mol. Its IUPAC name is N-[6-(2-aminoanilino)-6-oxohex-4-enyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[6-(2-aminoanilino)-6-oxohex-4-enyl]-4-fluorobenzamide
PubChem CID67218680
Molecular FormulaC19H20FN3O2
Molecular Weight341.39 g/mol
Exact Mass341.15
IUPAC NameN-[6-(2-aminoanilino)-6-oxohex-4-enyl]-4-fluorobenzamide
SMILESNc1ccccc1NC(=O)C=CCCCNC(=O)c1ccc(F)cc1
InChIInChI=1S/C19H20FN3O2/c20-15-11-9-14(10-12-15)19(25)22-13-5-1-2-8-18(24)23-17-7-4-3-6-16(17)21/h2-4,6-12H,1,5,13,21H2,(H,22,25)(H,23,24)
InChIKeyKZAJRHYHHPPORP-UHFFFAOYSA-N
XLogP3.11
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[6-(2-aminoanilino)-6-oxohex-4-enyl]-4-fluorobenzamide?
The IUPAC name of N-[6-(2-aminoanilino)-6-oxohex-4-enyl]-4-fluorobenzamide (CID 67218680) is N-[6-(2-aminoanilino)-6-oxohex-4-enyl]-4-fluorobenzamide.
What is the SMILES notation for N-[6-(2-aminoanilino)-6-oxohex-4-enyl]-4-fluorobenzamide?
The canonical SMILES for N-[6-(2-aminoanilino)-6-oxohex-4-enyl]-4-fluorobenzamide is Nc1ccccc1NC(=O)C=CCCCNC(=O)c1ccc(F)cc1.
What is the InChIKey of N-[6-(2-aminoanilino)-6-oxohex-4-enyl]-4-fluorobenzamide?
The InChIKey is KZAJRHYHHPPORP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN3O2/c20-15-11-9-14(10-12-15)19(25)22-13-5-1-2-8-18(24)23-17-7-4-3-6-16(17)21/h2-4,6-12H,1,5,13,21H2,(H,22,25)(H,23,24).
What are the key properties of N-[6-(2-aminoanilino)-6-oxohex-4-enyl]-4-fluorobenzamide?
N-[6-(2-aminoanilino)-6-oxohex-4-enyl]-4-fluorobenzamide has a molecular weight of 341.39 g/mol, XLogP of 3.11, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(2-aminoanilino)-6-oxohex-4-enyl]-4-fluorobenzamide is sourced from PubChem (CID 67218680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).