N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide

C22H25N3O4 — CID 46432138

IUPACN-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide
SMILESCOc1cc(C(C)NC(=O)Cc2n[nH]c(=O)c3ccccc23)ccc1OC(C)C
InChIInChI=1S/C22H25N3O4/c1-13(2)29-19-10-9-15(11-20(19)28-4)14(3)23-21(26)12-18-16-7-5-6-8-17(16)22(27)25-24-18/h5-11,13-14H,12H2,1-4H3,(H,23,26)(H,25,27)
InChIKeyAFZZDVQMFGZFTR-UHFFFAOYSA-N
MW395.46 g/mol
LogP3.14
Rot. Bonds7

About N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide

N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide (PubChem CID 46432138) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide.

Molecular Properties

Compound NameN-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide
PubChem CID46432138
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC NameN-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide
SMILESCOc1cc(C(C)NC(=O)Cc2n[nH]c(=O)c3ccccc23)ccc1OC(C)C
InChIInChI=1S/C22H25N3O4/c1-13(2)29-19-10-9-15(11-20(19)28-4)14(3)23-21(26)12-18-16-7-5-6-8-17(16)22(27)25-24-18/h5-11,13-14H,12H2,1-4H3,(H,23,26)(H,25,27)
InChIKeyAFZZDVQMFGZFTR-UHFFFAOYSA-N
XLogP3.14
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(4-oxo-3H-phthalazin-1-yl)acetyl]amino]-N-(3,4,5-trimethoxyphenyl)propanamide
CID 45370778
(2S)-2-[[2-(4-oxo-3H-phthalazin-1-yl)acetyl]amino]propanoic acid
CID 51606533
N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-2,2-diphenylacetamide
CID 46440384
N-[1-(2-chlorophenyl)ethyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide
CID 17416824
N-[(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide
CID 34078536
N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide
CID 9115423
propan-2-yl 3-(4-methylphenyl)-3-[[2-(4-oxo-3H-phthalazin-1-yl)acetyl]amino]propanoate
CID 42920378
N-(6-methylheptan-2-yl)-2-(4-oxo-3H-phthalazin-1-yl)acetamide
CID 52996120
2-(2-chloro-6-fluorophenyl)-N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]acetamide
CID 55653646
N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide
CID 46448506
N-(dicyclopropylmethyl)-2-(4-oxo-3H-phthalazin-1-yl)acetamide
CID 36573611
2-[benzyl(methyl)amino]-N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]acetamide
CID 55824439

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide?
The IUPAC name of N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide (CID 46432138) is N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide.
What is the SMILES notation for N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide?
The canonical SMILES for N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide is COc1cc(C(C)NC(=O)Cc2n[nH]c(=O)c3ccccc23)ccc1OC(C)C.
What is the InChIKey of N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide?
The InChIKey is AFZZDVQMFGZFTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4/c1-13(2)29-19-10-9-15(11-20(19)28-4)14(3)23-21(26)12-18-16-7-5-6-8-17(16)22(27)25-24-18/h5-11,13-14H,12H2,1-4H3,(H,23,26)(H,25,27).
What are the key properties of N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide?
N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide has a molecular weight of 395.46 g/mol, XLogP of 3.14, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide is sourced from PubChem (CID 46432138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).