2-amino-N-[[3-(4-oxo-3H-phthalazin-1-yl)phenyl]methyl]propanamide

C18H18N4O2 — CID 23449563

IUPAC2-amino-N-[[3-(4-oxo-3H-phthalazin-1-yl)phenyl]methyl]propanamide
SMILESCC(N)C(=O)NCc1cccc(-c2n[nH]c(=O)c3ccccc23)c1
InChIInChI=1S/C18H18N4O2/c1-11(19)17(23)20-10-12-5-4-6-13(9-12)16-14-7-2-3-8-15(14)18(24)22-21-16/h2-9,11H,10,19H2,1H3,(H,20,23)(H,22,24)
InChIKeyPRIUWDMKNJMLSJ-UHFFFAOYSA-N
MW322.37 g/mol
LogP1.55
Rot. Bonds4

About 2-amino-N-[[3-(4-oxo-3H-phthalazin-1-yl)phenyl]methyl]propanamide

2-amino-N-[[3-(4-oxo-3H-phthalazin-1-yl)phenyl]methyl]propanamide (PubChem CID 23449563) has the molecular formula C18H18N4O2 and a molecular weight of 322.37 g/mol. Its IUPAC name is 2-amino-N-[[3-(4-oxo-3H-phthalazin-1-yl)phenyl]methyl]propanamide.

Molecular Properties

Compound Name2-amino-N-[[3-(4-oxo-3H-phthalazin-1-yl)phenyl]methyl]propanamide
PubChem CID23449563
Molecular FormulaC18H18N4O2
Molecular Weight322.37 g/mol
Exact Mass322.14
IUPAC Name2-amino-N-[[3-(4-oxo-3H-phthalazin-1-yl)phenyl]methyl]propanamide
SMILESCC(N)C(=O)NCc1cccc(-c2n[nH]c(=O)c3ccccc23)c1
InChIInChI=1S/C18H18N4O2/c1-11(19)17(23)20-10-12-5-4-6-13(9-12)16-14-7-2-3-8-15(14)18(24)22-21-16/h2-9,11H,10,19H2,1H3,(H,20,23)(H,22,24)
InChIKeyPRIUWDMKNJMLSJ-UHFFFAOYSA-N
XLogP1.55
TPSA100.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[[3-(4-oxo-3H-phthalazin-1-yl)phenyl]methyl]propanamide?
The IUPAC name of 2-amino-N-[[3-(4-oxo-3H-phthalazin-1-yl)phenyl]methyl]propanamide (CID 23449563) is 2-amino-N-[[3-(4-oxo-3H-phthalazin-1-yl)phenyl]methyl]propanamide.
What is the SMILES notation for 2-amino-N-[[3-(4-oxo-3H-phthalazin-1-yl)phenyl]methyl]propanamide?
The canonical SMILES for 2-amino-N-[[3-(4-oxo-3H-phthalazin-1-yl)phenyl]methyl]propanamide is CC(N)C(=O)NCc1cccc(-c2n[nH]c(=O)c3ccccc23)c1.
What is the InChIKey of 2-amino-N-[[3-(4-oxo-3H-phthalazin-1-yl)phenyl]methyl]propanamide?
The InChIKey is PRIUWDMKNJMLSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2/c1-11(19)17(23)20-10-12-5-4-6-13(9-12)16-14-7-2-3-8-15(14)18(24)22-21-16/h2-9,11H,10,19H2,1H3,(H,20,23)(H,22,24).
What are the key properties of 2-amino-N-[[3-(4-oxo-3H-phthalazin-1-yl)phenyl]methyl]propanamide?
2-amino-N-[[3-(4-oxo-3H-phthalazin-1-yl)phenyl]methyl]propanamide has a molecular weight of 322.37 g/mol, XLogP of 1.55, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[[3-(4-oxo-3H-phthalazin-1-yl)phenyl]methyl]propanamide is sourced from PubChem (CID 23449563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).