5-(2-hydroxyethylamino)-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]pentanamide;hydrochloride

C21H25ClN4O3 — CID 23449508

IUPAC5-(2-hydroxyethylamino)-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]pentanamide;hydrochloride
SMILESCl.O=C(CCCCNCCO)Nc1cccc(-c2n[nH]c(=O)c3ccccc23)c1
InChIInChI=1S/C21H24N4O3.ClH/c26-13-12-22-11-4-3-10-19(27)23-16-7-5-6-15(14-16)20-17-8-1-2-9-18(17)21(28)25-24-20;/h1-2,5-9,14,22,26H,3-4,10-13H2,(H,23,27)(H,25,28);1H
InChIKeyINWWFIRTXMAVFM-UHFFFAOYSA-N
MW416.91 g/mol
LogP2.70
Rot. Bonds9

About 5-(2-hydroxyethylamino)-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]pentanamide;hydrochloride

5-(2-hydroxyethylamino)-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]pentanamide;hydrochloride (PubChem CID 23449508) has the molecular formula C21H25ClN4O3 and a molecular weight of 416.91 g/mol. Its IUPAC name is 5-(2-hydroxyethylamino)-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]pentanamide;hydrochloride.

Molecular Properties

Compound Name5-(2-hydroxyethylamino)-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]pentanamide;hydrochloride
PubChem CID23449508
Molecular FormulaC21H25ClN4O3
Molecular Weight416.91 g/mol
Exact Mass416.16
IUPAC Name5-(2-hydroxyethylamino)-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]pentanamide;hydrochloride
SMILESCl.O=C(CCCCNCCO)Nc1cccc(-c2n[nH]c(=O)c3ccccc23)c1
InChIInChI=1S/C21H24N4O3.ClH/c26-13-12-22-11-4-3-10-19(27)23-16-7-5-6-15(14-16)20-17-8-1-2-9-18(17)21(28)25-24-20;/h1-2,5-9,14,22,26H,3-4,10-13H2,(H,23,27)(H,25,28);1H
InChIKeyINWWFIRTXMAVFM-UHFFFAOYSA-N
XLogP2.70
TPSA107.11 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.91
LogP ≤ 52.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 5-(2-hydroxyethylamino)-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]pentanamide;hydrochloride?
The IUPAC name of 5-(2-hydroxyethylamino)-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]pentanamide;hydrochloride (CID 23449508) is 5-(2-hydroxyethylamino)-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]pentanamide;hydrochloride.
What is the SMILES notation for 5-(2-hydroxyethylamino)-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]pentanamide;hydrochloride?
The canonical SMILES for 5-(2-hydroxyethylamino)-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]pentanamide;hydrochloride is Cl.O=C(CCCCNCCO)Nc1cccc(-c2n[nH]c(=O)c3ccccc23)c1.
What is the InChIKey of 5-(2-hydroxyethylamino)-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]pentanamide;hydrochloride?
The InChIKey is INWWFIRTXMAVFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3.ClH/c26-13-12-22-11-4-3-10-19(27)23-16-7-5-6-15(14-16)20-17-8-1-2-9-18(17)21(28)25-24-20;/h1-2,5-9,14,22,26H,3-4,10-13H2,(H,23,27)(H,25,28);1H.
What are the key properties of 5-(2-hydroxyethylamino)-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]pentanamide;hydrochloride?
5-(2-hydroxyethylamino)-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]pentanamide;hydrochloride has a molecular weight of 416.91 g/mol, XLogP of 2.70, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-hydroxyethylamino)-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]pentanamide;hydrochloride is sourced from PubChem (CID 23449508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).