N-(2-anilinoethyl)-2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)acetamide

C18H22N4O2 — CID 66966643

IUPACN-(2-anilinoethyl)-2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)acetamide
SMILESO=C(Cc1n[nH]c(=O)c2c1CCCC2)NCCNc1ccccc1
InChIInChI=1S/C18H22N4O2/c23-17(20-11-10-19-13-6-2-1-3-7-13)12-16-14-8-4-5-9-15(14)18(24)22-21-16/h1-3,6-7,19H,4-5,8-12H2,(H,20,23)(H,22,24)
InChIKeyZQRMBUBMIWXBTD-UHFFFAOYSA-N
MW326.40 g/mol
LogP1.42
Rot. Bonds6

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

N-(2-anilinoethyl)-2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)acetamide (PubChem CID 66966643) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is N-(2-anilinoethyl)-2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)acetamide.

Molecular Properties

Compound NameN-(2-anilinoethyl)-2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)acetamide
PubChem CID66966643
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC NameN-(2-anilinoethyl)-2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)acetamide
SMILESO=C(Cc1n[nH]c(=O)c2c1CCCC2)NCCNc1ccccc1
InChIInChI=1S/C18H22N4O2/c23-17(20-11-10-19-13-6-2-1-3-7-13)12-16-14-8-4-5-9-15(14)18(24)22-21-16/h1-3,6-7,19H,4-5,8-12H2,(H,20,23)(H,22,24)
InChIKeyZQRMBUBMIWXBTD-UHFFFAOYSA-N
XLogP1.42
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 51.42
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-anilinoethyl)-2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)acetamide?
The IUPAC name of N-(2-anilinoethyl)-2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)acetamide (CID 66966643) is N-(2-anilinoethyl)-2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)acetamide.
What is the SMILES notation for N-(2-anilinoethyl)-2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)acetamide?
The canonical SMILES for N-(2-anilinoethyl)-2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)acetamide is O=C(Cc1n[nH]c(=O)c2c1CCCC2)NCCNc1ccccc1.
What is the InChIKey of N-(2-anilinoethyl)-2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)acetamide?
The InChIKey is ZQRMBUBMIWXBTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2/c23-17(20-11-10-19-13-6-2-1-3-7-13)12-16-14-8-4-5-9-15(14)18(24)22-21-16/h1-3,6-7,19H,4-5,8-12H2,(H,20,23)(H,22,24).
What are the key properties of N-(2-anilinoethyl)-2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)acetamide?
N-(2-anilinoethyl)-2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)acetamide has a molecular weight of 326.40 g/mol, XLogP of 1.42, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-anilinoethyl)-2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)acetamide is sourced from PubChem (CID 66966643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).