N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-2-(4-methyl-1-oxophthalazin-2-yl)acetamide

C21H21N3O4 — CID 35701227

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
SMILESCc1nn(CC(=O)N(C)Cc2ccc3c(c2)OCCO3)c(=O)c2ccccc12
InChIInChI=1S/C21H21N3O4/c1-14-16-5-3-4-6-17(16)21(26)24(22-14)13-20(25)23(2)12-15-7-8-18-19(11-15)28-10-9-27-18/h3-8,11H,9-10,12-13H2,1-2H3
InChIKeyCILBNQQSVQINDK-UHFFFAOYSA-N
MW379.42 g/mol
LogP2.13
Rot. Bonds4

About N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-2-(4-methyl-1-oxophthalazin-2-yl)acetamide

N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-2-(4-methyl-1-oxophthalazin-2-yl)acetamide (PubChem CID 35701227) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-2-(4-methyl-1-oxophthalazin-2-yl)acetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
PubChem CID35701227
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
SMILESCc1nn(CC(=O)N(C)Cc2ccc3c(c2)OCCO3)c(=O)c2ccccc12
InChIInChI=1S/C21H21N3O4/c1-14-16-5-3-4-6-17(16)21(26)24(22-14)13-20(25)23(2)12-15-7-8-18-19(11-15)28-10-9-27-18/h3-8,11H,9-10,12-13H2,1-2H3
InChIKeyCILBNQQSVQINDK-UHFFFAOYSA-N
XLogP2.13
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
CID 29416489
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(1,3-dioxoisoindol-2-yl)-N-methylacetamide
CID 17414825
N-methyl-2-(4-methyl-1-oxophthalazin-2-yl)-N-[(1-phenylpyrazol-4-yl)methyl]acetamide
CID 29417377
N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methyl-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
CID 70722037
N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-2-(4-oxoquinazolin-3-yl)acetamide
CID 30510117
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-3-(8-methyl-4-oxoquinazolin-3-yl)propanamide
CID 30805636
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-2-(2-methylphenyl)acetamide
CID 34764151
4-methyl-2-(2-oxopropyl)phthalazin-1-one
CID 58973560
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-2-(4-oxothieno[3,2-d]pyrimidin-3-yl)acetamide
CID 17486924
3-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxylate
CID 2608298
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
CID 25473960
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-2-(4-methylphenyl)acetamide
CID 78811641

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-2-(4-methyl-1-oxophthalazin-2-yl)acetamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-2-(4-methyl-1-oxophthalazin-2-yl)acetamide (CID 35701227) is N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-2-(4-methyl-1-oxophthalazin-2-yl)acetamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-2-(4-methyl-1-oxophthalazin-2-yl)acetamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-2-(4-methyl-1-oxophthalazin-2-yl)acetamide is Cc1nn(CC(=O)N(C)Cc2ccc3c(c2)OCCO3)c(=O)c2ccccc12.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-2-(4-methyl-1-oxophthalazin-2-yl)acetamide?
The InChIKey is CILBNQQSVQINDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-14-16-5-3-4-6-17(16)21(26)24(22-14)13-20(25)23(2)12-15-7-8-18-19(11-15)28-10-9-27-18/h3-8,11H,9-10,12-13H2,1-2H3.
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-2-(4-methyl-1-oxophthalazin-2-yl)acetamide?
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-2-(4-methyl-1-oxophthalazin-2-yl)acetamide has a molecular weight of 379.42 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-2-(4-methyl-1-oxophthalazin-2-yl)acetamide is sourced from PubChem (CID 35701227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).