N-[(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide

C24H29N3O2 — CID 34078536

IUPACN-[(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide
SMILESCC(C)[C@H](NC(=O)Cc1n[nH]c(=O)c2ccccc12)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C24H29N3O2/c1-15(2)22(16-10-12-17(13-11-16)24(3,4)5)25-21(28)14-20-18-8-6-7-9-19(18)23(29)27-26-20/h6-13,15,22H,14H2,1-5H3,(H,25,28)(H,27,29)/t22-/m0/s1
InChIKeyYJNFTFOYSIFARX-QFIPXVFZSA-N
MW391.52 g/mol
LogP4.28
Rot. Bonds5

About N-[(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide

N-[(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide (PubChem CID 34078536) has the molecular formula C24H29N3O2 and a molecular weight of 391.52 g/mol. Its IUPAC name is N-[(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide
PubChem CID34078536
Molecular FormulaC24H29N3O2
Molecular Weight391.52 g/mol
Exact Mass391.23
IUPAC NameN-[(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide
SMILESCC(C)[C@H](NC(=O)Cc1n[nH]c(=O)c2ccccc12)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C24H29N3O2/c1-15(2)22(16-10-12-17(13-11-16)24(3,4)5)25-21(28)14-20-18-8-6-7-9-19(18)23(29)27-26-20/h6-13,15,22H,14H2,1-5H3,(H,25,28)(H,27,29)/t22-/m0/s1
InChIKeyYJNFTFOYSIFARX-QFIPXVFZSA-N
XLogP4.28
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[[2-(4-oxo-3H-phthalazin-1-yl)acetyl]amino]propanoic acid
CID 51606533
N-[(1R)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide
CID 9115115
N-(6-methylheptan-2-yl)-2-(4-oxo-3H-phthalazin-1-yl)acetamide
CID 52996120
N-(2,2-diphenylpropyl)-2-(4-oxo-3H-phthalazin-1-yl)acetamide
CID 17406582
N-[1-(2-chlorophenyl)ethyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide
CID 17416824
N-(1-hydroxy-3-methylpentan-2-yl)-2-(4-oxo-3H-phthalazin-1-yl)acetamide
CID 91820903
[1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 16519931
N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide
CID 46432138
N-(dicyclopropylmethyl)-2-(4-oxo-3H-phthalazin-1-yl)acetamide
CID 36573611
propan-2-yl 3-(4-methylphenyl)-3-[[2-(4-oxo-3H-phthalazin-1-yl)acetyl]amino]propanoate
CID 42920378
2-(4-oxo-3H-phthalazin-1-yl)-N-(1-piperidin-1-ylpropan-2-yl)acetamide
CID 42957552
N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide
CID 9115423

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide?
The IUPAC name of N-[(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide (CID 34078536) is N-[(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide.
What is the SMILES notation for N-[(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide?
The canonical SMILES for N-[(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide is CC(C)[C@H](NC(=O)Cc1n[nH]c(=O)c2ccccc12)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of N-[(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide?
The InChIKey is YJNFTFOYSIFARX-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H29N3O2/c1-15(2)22(16-10-12-17(13-11-16)24(3,4)5)25-21(28)14-20-18-8-6-7-9-19(18)23(29)27-26-20/h6-13,15,22H,14H2,1-5H3,(H,25,28)(H,27,29)/t22-/m0/s1.
What are the key properties of N-[(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide?
N-[(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide has a molecular weight of 391.52 g/mol, XLogP of 4.28, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide is sourced from PubChem (CID 34078536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).