ethyl N-[[1-oxo-4-(2,4,6-trimethylphenyl)phthalazin-2-yl]methyl]carbamate

C21H23N3O3 — CID 153490287

IUPACethyl N-[[1-oxo-4-(2,4,6-trimethylphenyl)phthalazin-2-yl]methyl]carbamate
SMILESCCOC(=O)NCn1nc(-c2c(C)cc(C)cc2C)c2ccccc2c1=O
InChIInChI=1S/C21H23N3O3/c1-5-27-21(26)22-12-24-20(25)17-9-7-6-8-16(17)19(23-24)18-14(3)10-13(2)11-15(18)4/h6-11H,5,12H2,1-4H3,(H,22,26)
InChIKeyDKBZGKPIOHDTMC-UHFFFAOYSA-N
MW365.43 g/mol
LogP3.69
Rot. Bonds4

About ethyl N-[[1-oxo-4-(2,4,6-trimethylphenyl)phthalazin-2-yl]methyl]carbamate

ethyl N-[[1-oxo-4-(2,4,6-trimethylphenyl)phthalazin-2-yl]methyl]carbamate (PubChem CID 153490287) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is ethyl N-[[1-oxo-4-(2,4,6-trimethylphenyl)phthalazin-2-yl]methyl]carbamate.

Molecular Properties

Compound Nameethyl N-[[1-oxo-4-(2,4,6-trimethylphenyl)phthalazin-2-yl]methyl]carbamate
PubChem CID153490287
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Nameethyl N-[[1-oxo-4-(2,4,6-trimethylphenyl)phthalazin-2-yl]methyl]carbamate
SMILESCCOC(=O)NCn1nc(-c2c(C)cc(C)cc2C)c2ccccc2c1=O
InChIInChI=1S/C21H23N3O3/c1-5-27-21(26)22-12-24-20(25)17-9-7-6-8-16(17)19(23-24)18-14(3)10-13(2)11-15(18)4/h6-11H,5,12H2,1-4H3,(H,22,26)
InChIKeyDKBZGKPIOHDTMC-UHFFFAOYSA-N
XLogP3.69
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[[2-[1-oxo-4-(2,4,6-trimethylphenyl)phthalazin-2-yl]acetyl]amino]acetate
CID 122233963
ethyl 2-[4-(2-methylphenyl)-1-oxophthalazin-2-yl]acetate
CID 110193707
ethyl 3-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]propanoate
CID 895376
2-(4-methyl-1-oxophthalazin-2-yl)-N-(2,4,6-trimethylphenyl)acetamide
CID 51208445
ethyl 2-[4-(4-methoxyphenyl)-1-oxophthalazin-2-yl]acetate
CID 5204002
ethyl N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]carbamate
CID 121049296
3-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]-N-propylpropanamide
CID 2024185
4-(4-methylphenyl)-2-phenacylphthalazin-1-one
CID 22333322
ethyl 2-[4-(2-ethoxy-2-oxoethoxy)-1-oxophthalazin-2-yl]acetate
CID 75123935
ethyl 2-(3-ethyl-4-oxophthalazin-1-yl)acetate
CID 872390
ethyl 2-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methylamino]-2-oxoacetate
CID 121048529
2-(4-ethoxy-1-oxophthalazin-2-yl)acetic acid
CID 6497083

Frequently Asked Questions

What is the IUPAC name of ethyl N-[[1-oxo-4-(2,4,6-trimethylphenyl)phthalazin-2-yl]methyl]carbamate?
The IUPAC name of ethyl N-[[1-oxo-4-(2,4,6-trimethylphenyl)phthalazin-2-yl]methyl]carbamate (CID 153490287) is ethyl N-[[1-oxo-4-(2,4,6-trimethylphenyl)phthalazin-2-yl]methyl]carbamate.
What is the SMILES notation for ethyl N-[[1-oxo-4-(2,4,6-trimethylphenyl)phthalazin-2-yl]methyl]carbamate?
The canonical SMILES for ethyl N-[[1-oxo-4-(2,4,6-trimethylphenyl)phthalazin-2-yl]methyl]carbamate is CCOC(=O)NCn1nc(-c2c(C)cc(C)cc2C)c2ccccc2c1=O.
What is the InChIKey of ethyl N-[[1-oxo-4-(2,4,6-trimethylphenyl)phthalazin-2-yl]methyl]carbamate?
The InChIKey is DKBZGKPIOHDTMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3/c1-5-27-21(26)22-12-24-20(25)17-9-7-6-8-16(17)19(23-24)18-14(3)10-13(2)11-15(18)4/h6-11H,5,12H2,1-4H3,(H,22,26).
What are the key properties of ethyl N-[[1-oxo-4-(2,4,6-trimethylphenyl)phthalazin-2-yl]methyl]carbamate?
ethyl N-[[1-oxo-4-(2,4,6-trimethylphenyl)phthalazin-2-yl]methyl]carbamate has a molecular weight of 365.43 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[[1-oxo-4-(2,4,6-trimethylphenyl)phthalazin-2-yl]methyl]carbamate is sourced from PubChem (CID 153490287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).