N-[(E)-[(2E)-2-benzylideneheptylidene]amino]phthalazin-1-amine

C22H24N4 — CID 16553578

IUPACN-[(E)-[(2E)-2-benzylideneheptylidene]amino]phthalazin-1-amine
SMILESCCCCCC(/C=N/Nc1nncc2ccccc12)=C\c1ccccc1
InChIInChI=1S/C22H24N4/c1-2-3-5-12-19(15-18-10-6-4-7-11-18)16-23-25-22-21-14-9-8-13-20(21)17-24-26-22/h4,6-11,13-17H,2-3,5,12H2,1H3,(H,25,26)/b19-15+,23-16+
InChIKeyKCWNSILAKUZQCS-BCSQAMCUSA-N
MW344.46 g/mol
LogP5.69
Rot. Bonds8

About N-[(E)-[(2E)-2-benzylideneheptylidene]amino]phthalazin-1-amine

N-[(E)-[(2E)-2-benzylideneheptylidene]amino]phthalazin-1-amine (PubChem CID 16553578) has the molecular formula C22H24N4 and a molecular weight of 344.46 g/mol. Its IUPAC name is N-[(E)-[(2E)-2-benzylideneheptylidene]amino]phthalazin-1-amine.

Molecular Properties

Compound NameN-[(E)-[(2E)-2-benzylideneheptylidene]amino]phthalazin-1-amine
PubChem CID16553578
Molecular FormulaC22H24N4
Molecular Weight344.46 g/mol
Exact Mass344.20
IUPAC NameN-[(E)-[(2E)-2-benzylideneheptylidene]amino]phthalazin-1-amine
SMILESCCCCCC(/C=N/Nc1nncc2ccccc12)=C\c1ccccc1
InChIInChI=1S/C22H24N4/c1-2-3-5-12-19(15-18-10-6-4-7-11-18)16-23-25-22-21-14-9-8-13-20(21)17-24-26-22/h4,6-11,13-17H,2-3,5,12H2,1H3,(H,25,26)/b19-15+,23-16+
InChIKeyKCWNSILAKUZQCS-BCSQAMCUSA-N
XLogP5.69
TPSA50.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.46
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of N-[(E)-[(2E)-2-benzylideneheptylidene]amino]phthalazin-1-amine?
The IUPAC name of N-[(E)-[(2E)-2-benzylideneheptylidene]amino]phthalazin-1-amine (CID 16553578) is N-[(E)-[(2E)-2-benzylideneheptylidene]amino]phthalazin-1-amine.
What is the SMILES notation for N-[(E)-[(2E)-2-benzylideneheptylidene]amino]phthalazin-1-amine?
The canonical SMILES for N-[(E)-[(2E)-2-benzylideneheptylidene]amino]phthalazin-1-amine is CCCCCC(/C=N/Nc1nncc2ccccc12)=C\c1ccccc1.
What is the InChIKey of N-[(E)-[(2E)-2-benzylideneheptylidene]amino]phthalazin-1-amine?
The InChIKey is KCWNSILAKUZQCS-BCSQAMCUSA-N. The full InChI is InChI=1S/C22H24N4/c1-2-3-5-12-19(15-18-10-6-4-7-11-18)16-23-25-22-21-14-9-8-13-20(21)17-24-26-22/h4,6-11,13-17H,2-3,5,12H2,1H3,(H,25,26)/b19-15+,23-16+.
What are the key properties of N-[(E)-[(2E)-2-benzylideneheptylidene]amino]phthalazin-1-amine?
N-[(E)-[(2E)-2-benzylideneheptylidene]amino]phthalazin-1-amine has a molecular weight of 344.46 g/mol, XLogP of 5.69, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[(2E)-2-benzylideneheptylidene]amino]phthalazin-1-amine is sourced from PubChem (CID 16553578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).