4-[(4-chlorophthalazin-1-yl)amino]butanamide

C12H13ClN4O — CID 62141912

IUPAC4-[(4-chlorophthalazin-1-yl)amino]butanamide
SMILESNC(=O)CCCNc1nnc(Cl)c2ccccc12
InChIInChI=1S/C12H13ClN4O/c13-11-8-4-1-2-5-9(8)12(17-16-11)15-7-3-6-10(14)18/h1-2,4-5H,3,6-7H2,(H2,14,18)(H,15,17)
InChIKeyFPEOROHJRZCLBE-UHFFFAOYSA-N
MW264.72 g/mol
LogP1.96
Rot. Bonds5

About 4-[(4-chlorophthalazin-1-yl)amino]butanamide

4-[(4-chlorophthalazin-1-yl)amino]butanamide (PubChem CID 62141912) has the molecular formula C12H13ClN4O and a molecular weight of 264.72 g/mol. Its IUPAC name is 4-[(4-chlorophthalazin-1-yl)amino]butanamide.

Molecular Properties

Compound Name4-[(4-chlorophthalazin-1-yl)amino]butanamide
PubChem CID62141912
Molecular FormulaC12H13ClN4O
Molecular Weight264.72 g/mol
Exact Mass264.08
IUPAC Name4-[(4-chlorophthalazin-1-yl)amino]butanamide
SMILESNC(=O)CCCNc1nnc(Cl)c2ccccc12
InChIInChI=1S/C12H13ClN4O/c13-11-8-4-1-2-5-9(8)12(17-16-11)15-7-3-6-10(14)18/h1-2,4-5H,3,6-7H2,(H2,14,18)(H,15,17)
InChIKeyFPEOROHJRZCLBE-UHFFFAOYSA-N
XLogP1.96
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.72
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophthalazin-1-yl)amino]butanamide?
The IUPAC name of 4-[(4-chlorophthalazin-1-yl)amino]butanamide (CID 62141912) is 4-[(4-chlorophthalazin-1-yl)amino]butanamide.
What is the SMILES notation for 4-[(4-chlorophthalazin-1-yl)amino]butanamide?
The canonical SMILES for 4-[(4-chlorophthalazin-1-yl)amino]butanamide is NC(=O)CCCNc1nnc(Cl)c2ccccc12.
What is the InChIKey of 4-[(4-chlorophthalazin-1-yl)amino]butanamide?
The InChIKey is FPEOROHJRZCLBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4O/c13-11-8-4-1-2-5-9(8)12(17-16-11)15-7-3-6-10(14)18/h1-2,4-5H,3,6-7H2,(H2,14,18)(H,15,17).
What are the key properties of 4-[(4-chlorophthalazin-1-yl)amino]butanamide?
4-[(4-chlorophthalazin-1-yl)amino]butanamide has a molecular weight of 264.72 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophthalazin-1-yl)amino]butanamide is sourced from PubChem (CID 62141912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).