N-[2-(butylamino)ethyl]-2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)acetamide

C16H26N4O2 — CID 66965381

IUPACN-[2-(butylamino)ethyl]-2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)acetamide
SMILESCCCCNCCNC(=O)Cc1n[nH]c(=O)c2c1CCCC2
InChIInChI=1S/C16H26N4O2/c1-2-3-8-17-9-10-18-15(21)11-14-12-6-4-5-7-13(12)16(22)20-19-14/h17H,2-11H2,1H3,(H,18,21)(H,20,22)
InChIKeyKVHPYWSTJCFDFP-UHFFFAOYSA-N
MW306.41 g/mol
LogP0.70
Rot. Bonds8

About N-[2-(butylamino)ethyl]-2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)acetamide

N-[2-(butylamino)ethyl]-2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)acetamide (PubChem CID 66965381) has the molecular formula C16H26N4O2 and a molecular weight of 306.41 g/mol. Its IUPAC name is N-[2-(butylamino)ethyl]-2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)acetamide.

Molecular Properties

Compound NameN-[2-(butylamino)ethyl]-2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)acetamide
PubChem CID66965381
Molecular FormulaC16H26N4O2
Molecular Weight306.41 g/mol
Exact Mass306.21
IUPAC NameN-[2-(butylamino)ethyl]-2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)acetamide
SMILESCCCCNCCNC(=O)Cc1n[nH]c(=O)c2c1CCCC2
InChIInChI=1S/C16H26N4O2/c1-2-3-8-17-9-10-18-15(21)11-14-12-6-4-5-7-13(12)16(22)20-19-14/h17H,2-11H2,1H3,(H,18,21)(H,20,22)
InChIKeyKVHPYWSTJCFDFP-UHFFFAOYSA-N
XLogP0.70
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 50.70
H-Bond Donors ≤ 53
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 N-[2-(butylamino)ethyl]-2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)acetamide?
The IUPAC name of N-[2-(butylamino)ethyl]-2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)acetamide (CID 66965381) is N-[2-(butylamino)ethyl]-2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)acetamide.
What is the SMILES notation for N-[2-(butylamino)ethyl]-2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)acetamide?
The canonical SMILES for N-[2-(butylamino)ethyl]-2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)acetamide is CCCCNCCNC(=O)Cc1n[nH]c(=O)c2c1CCCC2.
What is the InChIKey of N-[2-(butylamino)ethyl]-2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)acetamide?
The InChIKey is KVHPYWSTJCFDFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O2/c1-2-3-8-17-9-10-18-15(21)11-14-12-6-4-5-7-13(12)16(22)20-19-14/h17H,2-11H2,1H3,(H,18,21)(H,20,22).
What are the key properties of N-[2-(butylamino)ethyl]-2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)acetamide?
N-[2-(butylamino)ethyl]-2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)acetamide has a molecular weight of 306.41 g/mol, XLogP of 0.70, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(butylamino)ethyl]-2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)acetamide is sourced from PubChem (CID 66965381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).