(E)-4-(dimethylamino)-N-[1-(1-oxophthalazin-2-yl)propan-2-yl]but-2-enamide

C17H22N4O2 — CID 146097626

IUPAC(E)-4-(dimethylamino)-N-[1-(1-oxophthalazin-2-yl)propan-2-yl]but-2-enamide
SMILESCC(Cn1ncc2ccccc2c1=O)NC(=O)/C=C/CN(C)C
InChIInChI=1S/C17H22N4O2/c1-13(19-16(22)9-6-10-20(2)3)12-21-17(23)15-8-5-4-7-14(15)11-18-21/h4-9,11,13H,10,12H2,1-3H3,(H,19,22)/b9-6+
InChIKeyDBUIHEKCCPQLOK-RMKNXTFCSA-N
MW314.39 g/mol
LogP1.02
Rot. Bonds6

About (E)-4-(dimethylamino)-N-[1-(1-oxophthalazin-2-yl)propan-2-yl]but-2-enamide

(E)-4-(dimethylamino)-N-[1-(1-oxophthalazin-2-yl)propan-2-yl]but-2-enamide (PubChem CID 146097626) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-N-[1-(1-oxophthalazin-2-yl)propan-2-yl]but-2-enamide.

Molecular Properties

Compound Name(E)-4-(dimethylamino)-N-[1-(1-oxophthalazin-2-yl)propan-2-yl]but-2-enamide
PubChem CID146097626
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name(E)-4-(dimethylamino)-N-[1-(1-oxophthalazin-2-yl)propan-2-yl]but-2-enamide
SMILESCC(Cn1ncc2ccccc2c1=O)NC(=O)/C=C/CN(C)C
InChIInChI=1S/C17H22N4O2/c1-13(19-16(22)9-6-10-20(2)3)12-21-17(23)15-8-5-4-7-14(15)11-18-21/h4-9,11,13H,10,12H2,1-3H3,(H,19,22)/b9-6+
InChIKeyDBUIHEKCCPQLOK-RMKNXTFCSA-N
XLogP1.02
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-4-(dimethylamino)-N-[1-(1-oxophthalazin-2-yl)propan-2-yl]but-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(2S)-1-(1-oxophthalazin-2-yl)propan-2-yl]-3-(2,2,3-trimethylbutyl)urea
CID 99823287
N-[(2S)-butan-2-yl]-2-(1-oxophthalazin-2-yl)acetamide
CID 9369028
1-[(3-fluoro-4-methylphenyl)methyl]-1-methyl-3-[(2S)-1-(1-oxophthalazin-2-yl)propan-2-yl]urea
CID 124733551
N-[(2R)-1-(1-oxophthalazin-2-yl)propan-2-yl]imidazo[1,2-a]pyridine-7-carboxamide
CID 97250995
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
2-[(2R)-2-[[(1R)-1-(2-hydroxyphenyl)propyl]amino]propyl]phthalazin-1-one
CID 129393102
2-(1-oxophthalazin-2-yl)-N,N-di(propan-2-yl)acetamide
CID 60602382
2-[2-(dimethylamino)ethyl]phthalazin-1-one;hydrochloride
CID 3057187
N-(2-methylpropyl)-2-(1-oxophthalazin-2-yl)acetamide
CID 9369051
3-methyl-2-[[2-(1-oxophthalazin-2-yl)acetyl]amino]pentanoic acid
CID 53368322
2-[2-(ethylamino)butyl]phthalazin-1-one
CID 62041212

Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-N-[1-(1-oxophthalazin-2-yl)propan-2-yl]but-2-enamide?
The IUPAC name of (E)-4-(dimethylamino)-N-[1-(1-oxophthalazin-2-yl)propan-2-yl]but-2-enamide (CID 146097626) is (E)-4-(dimethylamino)-N-[1-(1-oxophthalazin-2-yl)propan-2-yl]but-2-enamide.
What is the SMILES notation for (E)-4-(dimethylamino)-N-[1-(1-oxophthalazin-2-yl)propan-2-yl]but-2-enamide?
The canonical SMILES for (E)-4-(dimethylamino)-N-[1-(1-oxophthalazin-2-yl)propan-2-yl]but-2-enamide is CC(Cn1ncc2ccccc2c1=O)NC(=O)/C=C/CN(C)C.
What is the InChIKey of (E)-4-(dimethylamino)-N-[1-(1-oxophthalazin-2-yl)propan-2-yl]but-2-enamide?
The InChIKey is DBUIHEKCCPQLOK-RMKNXTFCSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-13(19-16(22)9-6-10-20(2)3)12-21-17(23)15-8-5-4-7-14(15)11-18-21/h4-9,11,13H,10,12H2,1-3H3,(H,19,22)/b9-6+.
What are the key properties of (E)-4-(dimethylamino)-N-[1-(1-oxophthalazin-2-yl)propan-2-yl]but-2-enamide?
(E)-4-(dimethylamino)-N-[1-(1-oxophthalazin-2-yl)propan-2-yl]but-2-enamide has a molecular weight of 314.39 g/mol, XLogP of 1.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylamino)-N-[1-(1-oxophthalazin-2-yl)propan-2-yl]but-2-enamide is sourced from PubChem (CID 146097626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).