2-[(2R)-2-[[(1R)-1-(2-hydroxyphenyl)propyl]amino]propyl]phthalazin-1-one

C20H23N3O2 — CID 129393102

IUPAC2-[(2R)-2-[[(1R)-1-(2-hydroxyphenyl)propyl]amino]propyl]phthalazin-1-one
SMILESCC[C@@H](N[C@H](C)Cn1ncc2ccccc2c1=O)c1ccccc1O
InChIInChI=1S/C20H23N3O2/c1-3-18(17-10-6-7-11-19(17)24)22-14(2)13-23-20(25)16-9-5-4-8-15(16)12-21-23/h4-12,14,18,22,24H,3,13H2,1-2H3/t14-,18-/m1/s1
InChIKeySLJVFECNRJEJAN-RDTXWAMCSA-N
MW337.42 g/mol
LogP3.23
Rot. Bonds6

About 2-[(2R)-2-[[(1R)-1-(2-hydroxyphenyl)propyl]amino]propyl]phthalazin-1-one

2-[(2R)-2-[[(1R)-1-(2-hydroxyphenyl)propyl]amino]propyl]phthalazin-1-one (PubChem CID 129393102) has the molecular formula C20H23N3O2 and a molecular weight of 337.42 g/mol. Its IUPAC name is 2-[(2R)-2-[[(1R)-1-(2-hydroxyphenyl)propyl]amino]propyl]phthalazin-1-one.

Molecular Properties

Compound Name2-[(2R)-2-[[(1R)-1-(2-hydroxyphenyl)propyl]amino]propyl]phthalazin-1-one
PubChem CID129393102
Molecular FormulaC20H23N3O2
Molecular Weight337.42 g/mol
Exact Mass337.18
IUPAC Name2-[(2R)-2-[[(1R)-1-(2-hydroxyphenyl)propyl]amino]propyl]phthalazin-1-one
SMILESCC[C@@H](N[C@H](C)Cn1ncc2ccccc2c1=O)c1ccccc1O
InChIInChI=1S/C20H23N3O2/c1-3-18(17-10-6-7-11-19(17)24)22-14(2)13-23-20(25)16-9-5-4-8-15(16)12-21-23/h4-12,14,18,22,24H,3,13H2,1-2H3/t14-,18-/m1/s1
InChIKeySLJVFECNRJEJAN-RDTXWAMCSA-N
XLogP3.23
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-butan-2-yl]-2-(1-oxophthalazin-2-yl)acetamide
CID 9369028
2-[2-(ethylamino)butyl]phthalazin-1-one
CID 62041212
2-[1-(1-pyrrolidin-1-ylpropan-2-ylamino)propyl]phenol
CID 61471961
2-[2-(methylamino)pentyl]phthalazin-1-one
CID 62044061
2-[2-amino-2-(2-methylphenyl)ethyl]phthalazin-1-one
CID 16784504
2-[1-[[(2R)-1-hydroxypropan-2-yl]amino]propyl]phenol
CID 114983222
1-[(2S)-1-(1-oxophthalazin-2-yl)propan-2-yl]-3-(2,2,3-trimethylbutyl)urea
CID 99823287
(E)-4-(dimethylamino)-N-[1-(1-oxophthalazin-2-yl)propan-2-yl]but-2-enamide
CID 146097626
N-[(1S)-1-(2-bromophenyl)ethyl]-2-(1-oxophthalazin-2-yl)acetamide
CID 9369275
2-(3-amino-2-ethoxypropyl)phthalazin-1-one
CID 55147039
N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-2-(1-oxophthalazin-2-yl)acetamide
CID 70746163
N-[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-2-(1-oxophthalazin-2-yl)acetamide
CID 97131820

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-[[(1R)-1-(2-hydroxyphenyl)propyl]amino]propyl]phthalazin-1-one?
The IUPAC name of 2-[(2R)-2-[[(1R)-1-(2-hydroxyphenyl)propyl]amino]propyl]phthalazin-1-one (CID 129393102) is 2-[(2R)-2-[[(1R)-1-(2-hydroxyphenyl)propyl]amino]propyl]phthalazin-1-one.
What is the SMILES notation for 2-[(2R)-2-[[(1R)-1-(2-hydroxyphenyl)propyl]amino]propyl]phthalazin-1-one?
The canonical SMILES for 2-[(2R)-2-[[(1R)-1-(2-hydroxyphenyl)propyl]amino]propyl]phthalazin-1-one is CC[C@@H](N[C@H](C)Cn1ncc2ccccc2c1=O)c1ccccc1O.
What is the InChIKey of 2-[(2R)-2-[[(1R)-1-(2-hydroxyphenyl)propyl]amino]propyl]phthalazin-1-one?
The InChIKey is SLJVFECNRJEJAN-RDTXWAMCSA-N. The full InChI is InChI=1S/C20H23N3O2/c1-3-18(17-10-6-7-11-19(17)24)22-14(2)13-23-20(25)16-9-5-4-8-15(16)12-21-23/h4-12,14,18,22,24H,3,13H2,1-2H3/t14-,18-/m1/s1.
What are the key properties of 2-[(2R)-2-[[(1R)-1-(2-hydroxyphenyl)propyl]amino]propyl]phthalazin-1-one?
2-[(2R)-2-[[(1R)-1-(2-hydroxyphenyl)propyl]amino]propyl]phthalazin-1-one has a molecular weight of 337.42 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-[[(1R)-1-(2-hydroxyphenyl)propyl]amino]propyl]phthalazin-1-one is sourced from PubChem (CID 129393102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).