N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-methyl-4-oxophthalazine-1-carboxamide

C19H17N3O4 — CID 18143477

IUPACN-[1-(1,3-benzodioxol-5-yl)ethyl]-3-methyl-4-oxophthalazine-1-carboxamide
SMILESCC(NC(=O)c1nn(C)c(=O)c2ccccc12)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H17N3O4/c1-11(12-7-8-15-16(9-12)26-10-25-15)20-18(23)17-13-5-3-4-6-14(13)19(24)22(2)21-17/h3-9,11H,10H2,1-2H3,(H,20,23)
InChIKeyBQRUNRUXDNLJQG-UHFFFAOYSA-N
MW351.36 g/mol
LogP2.15
Rot. Bonds3

About N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-methyl-4-oxophthalazine-1-carboxamide

N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-methyl-4-oxophthalazine-1-carboxamide (PubChem CID 18143477) has the molecular formula C19H17N3O4 and a molecular weight of 351.36 g/mol. Its IUPAC name is N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-methyl-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[1-(1,3-benzodioxol-5-yl)ethyl]-3-methyl-4-oxophthalazine-1-carboxamide
PubChem CID18143477
Molecular FormulaC19H17N3O4
Molecular Weight351.36 g/mol
Exact Mass351.12
IUPAC NameN-[1-(1,3-benzodioxol-5-yl)ethyl]-3-methyl-4-oxophthalazine-1-carboxamide
SMILESCC(NC(=O)c1nn(C)c(=O)c2ccccc12)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H17N3O4/c1-11(12-7-8-15-16(9-12)26-10-25-15)20-18(23)17-13-5-3-4-6-14(13)19(24)22(2)21-17/h3-9,11H,10H2,1-2H3,(H,20,23)
InChIKeyBQRUNRUXDNLJQG-UHFFFAOYSA-N
XLogP2.15
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 55579509
3-methyl-4-oxo-N-[(1R)-1-(4-phenylphenyl)ethyl]phthalazine-1-carboxamide
CID 7948827
N-[(1R)-1-(3-chlorophenyl)ethyl]-3-methyl-4-oxophthalazine-1-carboxamide
CID 7944572
3-methyl-N-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-4-oxophthalazine-1-carboxamide
CID 7719211
N-[(1S)-1-(3,4-dipropoxyphenyl)ethyl]-3-methyl-4-oxophthalazine-1-carboxamide
CID 9109111
N-[(1R)-1-(furan-2-yl)ethyl]-3-methyl-4-oxophthalazine-1-carboxamide
CID 9481891
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-chloro-1-benzothiophene-2-carboxamide
CID 51323831
N-[1-(1,3-benzodioxol-5-yl)ethyl]-1,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide
CID 51324007
N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-benzothiophene-3-carboxamide
CID 24610243
N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-3-methylthiophene-2-carboxamide
CID 843900
N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-phenylbenzamide
CID 56725272
4-oxo-3-propan-2-yl-N-[1-(3-propan-2-yloxyphenyl)ethyl]phthalazine-1-carboxamide
CID 46470773

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-methyl-4-oxophthalazine-1-carboxamide?
The IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-methyl-4-oxophthalazine-1-carboxamide (CID 18143477) is N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-methyl-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-methyl-4-oxophthalazine-1-carboxamide?
The canonical SMILES for N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-methyl-4-oxophthalazine-1-carboxamide is CC(NC(=O)c1nn(C)c(=O)c2ccccc12)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-methyl-4-oxophthalazine-1-carboxamide?
The InChIKey is BQRUNRUXDNLJQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O4/c1-11(12-7-8-15-16(9-12)26-10-25-15)20-18(23)17-13-5-3-4-6-14(13)19(24)22(2)21-17/h3-9,11H,10H2,1-2H3,(H,20,23).
What are the key properties of N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-methyl-4-oxophthalazine-1-carboxamide?
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-methyl-4-oxophthalazine-1-carboxamide has a molecular weight of 351.36 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-methyl-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 18143477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).