[2-[(3-methyl-1-phenylbutyl)amino]-2-oxoethyl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate

C24H27N3O4 — CID 55375792

IUPAC[2-[(3-methyl-1-phenylbutyl)amino]-2-oxoethyl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate
SMILESCC(C)CC(NC(=O)COC(=O)Cc1nn(C)c(=O)c2ccccc12)c1ccccc1
InChIInChI=1S/C24H27N3O4/c1-16(2)13-20(17-9-5-4-6-10-17)25-22(28)15-31-23(29)14-21-18-11-7-8-12-19(18)24(30)27(3)26-21/h4-12,16,20H,13-15H2,1-3H3,(H,25,28)
InChIKeyICZCCAXTQJVOGM-UHFFFAOYSA-N
MW421.50 g/mol
LogP2.92
Rot. Bonds8

About [2-[(3-methyl-1-phenylbutyl)amino]-2-oxoethyl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate

[2-[(3-methyl-1-phenylbutyl)amino]-2-oxoethyl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate (PubChem CID 55375792) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is [2-[(3-methyl-1-phenylbutyl)amino]-2-oxoethyl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate.

Molecular Properties

Compound Name[2-[(3-methyl-1-phenylbutyl)amino]-2-oxoethyl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate
PubChem CID55375792
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC Name[2-[(3-methyl-1-phenylbutyl)amino]-2-oxoethyl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate
SMILESCC(C)CC(NC(=O)COC(=O)Cc1nn(C)c(=O)c2ccccc12)c1ccccc1
InChIInChI=1S/C24H27N3O4/c1-16(2)13-20(17-9-5-4-6-10-17)25-22(28)15-31-23(29)14-21-18-11-7-8-12-19(18)24(30)27(3)26-21/h4-12,16,20H,13-15H2,1-3H3,(H,25,28)
InChIKeyICZCCAXTQJVOGM-UHFFFAOYSA-N
XLogP2.92
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[(3-methyl-1-phenylbutyl)amino]-2-oxoethyl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate with MolForge

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Related Compounds

[2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate
CID 8627636
[2-[(3-methyl-1-phenylbutyl)amino]-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate
CID 55404714
[2-oxo-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate
CID 55386292
[2-[[(1R)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate
CID 8627616
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate
CID 8627574
[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate
CID 30366631
[2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 8510915
2-(3-methyl-4-oxophthalazin-1-yl)-N-[(1R)-2-morpholin-4-ium-4-yl-1-phenylethyl]acetamide
CID 9149901
2-methoxy-N-[(1S)-3-methyl-1-phenylbutyl]acetamide
CID 94870263
[2-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate
CID 30367441
[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate
CID 8958909
2-(3-methyl-4-oxophthalazin-1-yl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]acetamide
CID 9301808

Frequently Asked Questions

What is the IUPAC name of [2-[(3-methyl-1-phenylbutyl)amino]-2-oxoethyl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate?
The IUPAC name of [2-[(3-methyl-1-phenylbutyl)amino]-2-oxoethyl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate (CID 55375792) is [2-[(3-methyl-1-phenylbutyl)amino]-2-oxoethyl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate.
What is the SMILES notation for [2-[(3-methyl-1-phenylbutyl)amino]-2-oxoethyl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate?
The canonical SMILES for [2-[(3-methyl-1-phenylbutyl)amino]-2-oxoethyl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate is CC(C)CC(NC(=O)COC(=O)Cc1nn(C)c(=O)c2ccccc12)c1ccccc1.
What is the InChIKey of [2-[(3-methyl-1-phenylbutyl)amino]-2-oxoethyl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate?
The InChIKey is ICZCCAXTQJVOGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4/c1-16(2)13-20(17-9-5-4-6-10-17)25-22(28)15-31-23(29)14-21-18-11-7-8-12-19(18)24(30)27(3)26-21/h4-12,16,20H,13-15H2,1-3H3,(H,25,28).
What are the key properties of [2-[(3-methyl-1-phenylbutyl)amino]-2-oxoethyl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate?
[2-[(3-methyl-1-phenylbutyl)amino]-2-oxoethyl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate has a molecular weight of 421.50 g/mol, XLogP of 2.92, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-methyl-1-phenylbutyl)amino]-2-oxoethyl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate is sourced from PubChem (CID 55375792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).