3-amino-N-[2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)ethyl]propanamide;hydrochloride

C13H21ClN4O2 — CID 69239374

IUPAC3-amino-N-[2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)ethyl]propanamide;hydrochloride
SMILESCl.NCCC(=O)NCCc1n[nH]c(=O)c2c1CCCC2
InChIInChI=1S/C13H20N4O2.ClH/c14-7-5-12(18)15-8-6-11-9-3-1-2-4-10(9)13(19)17-16-11;/h1-8,14H2,(H,15,18)(H,17,19);1H
InChIKeyUHWKQKZTVULCGO-UHFFFAOYSA-N
MW300.79 g/mol
LogP0.08
Rot. Bonds5

About 3-amino-N-[2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)ethyl]propanamide;hydrochloride

3-amino-N-[2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)ethyl]propanamide;hydrochloride (PubChem CID 69239374) has the molecular formula C13H21ClN4O2 and a molecular weight of 300.79 g/mol. Its IUPAC name is 3-amino-N-[2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)ethyl]propanamide;hydrochloride.

Molecular Properties

Compound Name3-amino-N-[2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)ethyl]propanamide;hydrochloride
PubChem CID69239374
Molecular FormulaC13H21ClN4O2
Molecular Weight300.79 g/mol
Exact Mass300.14
IUPAC Name3-amino-N-[2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)ethyl]propanamide;hydrochloride
SMILESCl.NCCC(=O)NCCc1n[nH]c(=O)c2c1CCCC2
InChIInChI=1S/C13H20N4O2.ClH/c14-7-5-12(18)15-8-6-11-9-3-1-2-4-10(9)13(19)17-16-11;/h1-8,14H2,(H,15,18)(H,17,19);1H
InChIKeyUHWKQKZTVULCGO-UHFFFAOYSA-N
XLogP0.08
TPSA100.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 50.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)ethyl]propanamide;hydrochloride?
The IUPAC name of 3-amino-N-[2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)ethyl]propanamide;hydrochloride (CID 69239374) is 3-amino-N-[2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)ethyl]propanamide;hydrochloride.
What is the SMILES notation for 3-amino-N-[2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)ethyl]propanamide;hydrochloride?
The canonical SMILES for 3-amino-N-[2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)ethyl]propanamide;hydrochloride is Cl.NCCC(=O)NCCc1n[nH]c(=O)c2c1CCCC2.
What is the InChIKey of 3-amino-N-[2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)ethyl]propanamide;hydrochloride?
The InChIKey is UHWKQKZTVULCGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O2.ClH/c14-7-5-12(18)15-8-6-11-9-3-1-2-4-10(9)13(19)17-16-11;/h1-8,14H2,(H,15,18)(H,17,19);1H.
What are the key properties of 3-amino-N-[2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)ethyl]propanamide;hydrochloride?
3-amino-N-[2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)ethyl]propanamide;hydrochloride has a molecular weight of 300.79 g/mol, XLogP of 0.08, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)ethyl]propanamide;hydrochloride is sourced from PubChem (CID 69239374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).