N-benzyl-3-(4-ethoxyphenyl)-N-methyl-4-oxophthalazine-1-carboxamide

C25H23N3O3 — CID 20970769

IUPACN-benzyl-3-(4-ethoxyphenyl)-N-methyl-4-oxophthalazine-1-carboxamide
SMILESCCOc1ccc(-n2nc(C(=O)N(C)Cc3ccccc3)c3ccccc3c2=O)cc1
InChIInChI=1S/C25H23N3O3/c1-3-31-20-15-13-19(14-16-20)28-24(29)22-12-8-7-11-21(22)23(26-28)25(30)27(2)17-18-9-5-4-6-10-18/h4-16H,3,17H2,1-2H3
InChIKeyCMPGEYOYYUKUQQ-UHFFFAOYSA-N
MW413.48 g/mol
LogP4.06
Rot. Bonds6

About N-benzyl-3-(4-ethoxyphenyl)-N-methyl-4-oxophthalazine-1-carboxamide

N-benzyl-3-(4-ethoxyphenyl)-N-methyl-4-oxophthalazine-1-carboxamide (PubChem CID 20970769) has the molecular formula C25H23N3O3 and a molecular weight of 413.48 g/mol. Its IUPAC name is N-benzyl-3-(4-ethoxyphenyl)-N-methyl-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound NameN-benzyl-3-(4-ethoxyphenyl)-N-methyl-4-oxophthalazine-1-carboxamide
PubChem CID20970769
Molecular FormulaC25H23N3O3
Molecular Weight413.48 g/mol
Exact Mass413.17
IUPAC NameN-benzyl-3-(4-ethoxyphenyl)-N-methyl-4-oxophthalazine-1-carboxamide
SMILESCCOc1ccc(-n2nc(C(=O)N(C)Cc3ccccc3)c3ccccc3c2=O)cc1
InChIInChI=1S/C25H23N3O3/c1-3-31-20-15-13-19(14-16-20)28-24(29)22-12-8-7-11-21(22)23(26-28)25(30)27(2)17-18-9-5-4-6-10-18/h4-16H,3,17H2,1-2H3
InChIKeyCMPGEYOYYUKUQQ-UHFFFAOYSA-N
XLogP4.06
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-(4-ethoxyphenyl)-N-methyl-4-oxophthalazine-1-carboxamide?
The IUPAC name of N-benzyl-3-(4-ethoxyphenyl)-N-methyl-4-oxophthalazine-1-carboxamide (CID 20970769) is N-benzyl-3-(4-ethoxyphenyl)-N-methyl-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for N-benzyl-3-(4-ethoxyphenyl)-N-methyl-4-oxophthalazine-1-carboxamide?
The canonical SMILES for N-benzyl-3-(4-ethoxyphenyl)-N-methyl-4-oxophthalazine-1-carboxamide is CCOc1ccc(-n2nc(C(=O)N(C)Cc3ccccc3)c3ccccc3c2=O)cc1.
What is the InChIKey of N-benzyl-3-(4-ethoxyphenyl)-N-methyl-4-oxophthalazine-1-carboxamide?
The InChIKey is CMPGEYOYYUKUQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O3/c1-3-31-20-15-13-19(14-16-20)28-24(29)22-12-8-7-11-21(22)23(26-28)25(30)27(2)17-18-9-5-4-6-10-18/h4-16H,3,17H2,1-2H3.
What are the key properties of N-benzyl-3-(4-ethoxyphenyl)-N-methyl-4-oxophthalazine-1-carboxamide?
N-benzyl-3-(4-ethoxyphenyl)-N-methyl-4-oxophthalazine-1-carboxamide has a molecular weight of 413.48 g/mol, XLogP of 4.06, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-(4-ethoxyphenyl)-N-methyl-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 20970769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).