methyl 2-[4-[4-[(2-methylphenyl)carbamoyl]anilino]phthalazin-1-yl]acetate

C25H22N4O3 — CID 23963701

IUPACmethyl 2-[4-[4-[(2-methylphenyl)carbamoyl]anilino]phthalazin-1-yl]acetate
SMILESCOC(=O)Cc1nnc(Nc2ccc(C(=O)Nc3ccccc3C)cc2)c2ccccc12
InChIInChI=1S/C25H22N4O3/c1-16-7-3-6-10-21(16)27-25(31)17-11-13-18(14-12-17)26-24-20-9-5-4-8-19(20)22(28-29-24)15-23(30)32-2/h3-14H,15H2,1-2H3,(H,26,29)(H,27,31)
InChIKeyINAUHRCMLWRATC-UHFFFAOYSA-N
MW426.48 g/mol
LogP4.65
Rot. Bonds6

About methyl 2-[4-[4-[(2-methylphenyl)carbamoyl]anilino]phthalazin-1-yl]acetate

methyl 2-[4-[4-[(2-methylphenyl)carbamoyl]anilino]phthalazin-1-yl]acetate (PubChem CID 23963701) has the molecular formula C25H22N4O3 and a molecular weight of 426.48 g/mol. Its IUPAC name is methyl 2-[4-[4-[(2-methylphenyl)carbamoyl]anilino]phthalazin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[4-[(2-methylphenyl)carbamoyl]anilino]phthalazin-1-yl]acetate
PubChem CID23963701
Molecular FormulaC25H22N4O3
Molecular Weight426.48 g/mol
Exact Mass426.17
IUPAC Namemethyl 2-[4-[4-[(2-methylphenyl)carbamoyl]anilino]phthalazin-1-yl]acetate
SMILESCOC(=O)Cc1nnc(Nc2ccc(C(=O)Nc3ccccc3C)cc2)c2ccccc12
InChIInChI=1S/C25H22N4O3/c1-16-7-3-6-10-21(16)27-25(31)17-11-13-18(14-12-17)26-24-20-9-5-4-8-19(20)22(28-29-24)15-23(30)32-2/h3-14H,15H2,1-2H3,(H,26,29)(H,27,31)
InChIKeyINAUHRCMLWRATC-UHFFFAOYSA-N
XLogP4.65
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-N-(3,4-dimethoxyphenyl)-4-N-(2-methylphenyl)benzene-1,4-dicarboxamide
CID 109049317
N-[4-[(2-methylphenyl)carbamoyl]phenyl]naphthalene-1-carboxamide
CID 2988389
2,6-dimethoxy-N-[4-[(2-methylphenyl)carbamoyl]phenyl]benzamide
CID 142804897
ethane;4-methyl-N-(2-methylphenyl)benzamide
CID 145337643
4-N-(2,6-dimethylphenyl)-1-N-(2-methylphenyl)benzene-1,4-dicarboxamide
CID 109049294
4-tert-butyl-N-(2-methylphenyl)benzamide
CID 139185103
4-(2-ethylbutanoylamino)-N-(2-methylphenyl)benzamide
CID 17309184
3,4-dimethoxy-N-[4-(2-methylanilino)phenyl]benzamide
CID 112985880
octyl 2-[4-[(2-methylphenyl)carbamoyl]anilino]acetate
CID 46502632
4-(acetamidomethyl)-N-(2-methylphenyl)benzamide
CID 18104261
2-(4-tert-butylanilino)-N-(2-methylphenyl)pyrimidine-5-carboxamide
CID 109265301
3-methyl-N-[4-[(2-methylphenyl)carbamoyl]phenyl]benzamide
CID 23857052

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[4-[(2-methylphenyl)carbamoyl]anilino]phthalazin-1-yl]acetate?
The IUPAC name of methyl 2-[4-[4-[(2-methylphenyl)carbamoyl]anilino]phthalazin-1-yl]acetate (CID 23963701) is methyl 2-[4-[4-[(2-methylphenyl)carbamoyl]anilino]phthalazin-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-[4-[(2-methylphenyl)carbamoyl]anilino]phthalazin-1-yl]acetate?
The canonical SMILES for methyl 2-[4-[4-[(2-methylphenyl)carbamoyl]anilino]phthalazin-1-yl]acetate is COC(=O)Cc1nnc(Nc2ccc(C(=O)Nc3ccccc3C)cc2)c2ccccc12.
What is the InChIKey of methyl 2-[4-[4-[(2-methylphenyl)carbamoyl]anilino]phthalazin-1-yl]acetate?
The InChIKey is INAUHRCMLWRATC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O3/c1-16-7-3-6-10-21(16)27-25(31)17-11-13-18(14-12-17)26-24-20-9-5-4-8-19(20)22(28-29-24)15-23(30)32-2/h3-14H,15H2,1-2H3,(H,26,29)(H,27,31).
What are the key properties of methyl 2-[4-[4-[(2-methylphenyl)carbamoyl]anilino]phthalazin-1-yl]acetate?
methyl 2-[4-[4-[(2-methylphenyl)carbamoyl]anilino]phthalazin-1-yl]acetate has a molecular weight of 426.48 g/mol, XLogP of 4.65, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[4-[(2-methylphenyl)carbamoyl]anilino]phthalazin-1-yl]acetate is sourced from PubChem (CID 23963701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).