N-[2-[(4-oxo-4aH-phthalazin-1-yl)methylamino]ethyl]acetamide

C13H16N4O2 — CID 90774787

IUPACN-[2-[(4-oxo-4aH-phthalazin-1-yl)methylamino]ethyl]acetamide
SMILESCC(=O)NCCNCC1=C2C=CC=CC2C(=O)N=N1
InChIInChI=1S/C13H16N4O2/c1-9(18)15-7-6-14-8-12-10-4-2-3-5-11(10)13(19)17-16-12/h2-5,11,14H,6-8H2,1H3,(H,15,18)
InChIKeyAVHSLKRLFMRFCZ-UHFFFAOYSA-N
MW260.30 g/mol
LogP0.70
Rot. Bonds5

About N-[2-[(4-oxo-4aH-phthalazin-1-yl)methylamino]ethyl]acetamide

N-[2-[(4-oxo-4aH-phthalazin-1-yl)methylamino]ethyl]acetamide (PubChem CID 90774787) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is N-[2-[(4-oxo-4aH-phthalazin-1-yl)methylamino]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[(4-oxo-4aH-phthalazin-1-yl)methylamino]ethyl]acetamide
PubChem CID90774787
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC NameN-[2-[(4-oxo-4aH-phthalazin-1-yl)methylamino]ethyl]acetamide
SMILESCC(=O)NCCNCC1=C2C=CC=CC2C(=O)N=N1
InChIInChI=1S/C13H16N4O2/c1-9(18)15-7-6-14-8-12-10-4-2-3-5-11(10)13(19)17-16-12/h2-5,11,14H,6-8H2,1H3,(H,15,18)
InChIKeyAVHSLKRLFMRFCZ-UHFFFAOYSA-N
XLogP0.70
TPSA82.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[2-[(4-oxo-4aH-phthalazin-1-yl)methylamino]ethyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-oxo-4aH-phthalazin-1-yl)methylamino]ethyl]acetamide?
The IUPAC name of N-[2-[(4-oxo-4aH-phthalazin-1-yl)methylamino]ethyl]acetamide (CID 90774787) is N-[2-[(4-oxo-4aH-phthalazin-1-yl)methylamino]ethyl]acetamide.
What is the SMILES notation for N-[2-[(4-oxo-4aH-phthalazin-1-yl)methylamino]ethyl]acetamide?
The canonical SMILES for N-[2-[(4-oxo-4aH-phthalazin-1-yl)methylamino]ethyl]acetamide is CC(=O)NCCNCC1=C2C=CC=CC2C(=O)N=N1.
What is the InChIKey of N-[2-[(4-oxo-4aH-phthalazin-1-yl)methylamino]ethyl]acetamide?
The InChIKey is AVHSLKRLFMRFCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2/c1-9(18)15-7-6-14-8-12-10-4-2-3-5-11(10)13(19)17-16-12/h2-5,11,14H,6-8H2,1H3,(H,15,18).
What are the key properties of N-[2-[(4-oxo-4aH-phthalazin-1-yl)methylamino]ethyl]acetamide?
N-[2-[(4-oxo-4aH-phthalazin-1-yl)methylamino]ethyl]acetamide has a molecular weight of 260.30 g/mol, XLogP of 0.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-oxo-4aH-phthalazin-1-yl)methylamino]ethyl]acetamide is sourced from PubChem (CID 90774787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).