4-[4-[4-(dimethylcarbamoyl)anilino]phthalazin-1-yl]-N,N-diethylbenzamide

C28H29N5O2 — CID 1387594

IUPAC4-[4-[4-(dimethylcarbamoyl)anilino]phthalazin-1-yl]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1ccc(-c2nnc(Nc3ccc(C(=O)N(C)C)cc3)c3ccccc23)cc1
InChIInChI=1S/C28H29N5O2/c1-5-33(6-2)28(35)21-13-11-19(12-14-21)25-23-9-7-8-10-24(23)26(31-30-25)29-22-17-15-20(16-18-22)27(34)32(3)4/h7-18H,5-6H2,1-4H3,(H,29,31)
InChIKeyFRDOEMODPDFGNR-UHFFFAOYSA-N
MW467.57 g/mol
LogP5.22
Rot. Bonds7

About 4-[4-[4-(dimethylcarbamoyl)anilino]phthalazin-1-yl]-N,N-diethylbenzamide

4-[4-[4-(dimethylcarbamoyl)anilino]phthalazin-1-yl]-N,N-diethylbenzamide (PubChem CID 1387594) has the molecular formula C28H29N5O2 and a molecular weight of 467.57 g/mol. Its IUPAC name is 4-[4-[4-(dimethylcarbamoyl)anilino]phthalazin-1-yl]-N,N-diethylbenzamide.

Molecular Properties

Compound Name4-[4-[4-(dimethylcarbamoyl)anilino]phthalazin-1-yl]-N,N-diethylbenzamide
PubChem CID1387594
Molecular FormulaC28H29N5O2
Molecular Weight467.57 g/mol
Exact Mass467.23
IUPAC Name4-[4-[4-(dimethylcarbamoyl)anilino]phthalazin-1-yl]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1ccc(-c2nnc(Nc3ccc(C(=O)N(C)C)cc3)c3ccccc23)cc1
InChIInChI=1S/C28H29N5O2/c1-5-33(6-2)28(35)21-13-11-19(12-14-21)25-23-9-7-8-10-24(23)26(31-30-25)29-22-17-15-20(16-18-22)27(34)32(3)4/h7-18H,5-6H2,1-4H3,(H,29,31)
InChIKeyFRDOEMODPDFGNR-UHFFFAOYSA-N
XLogP5.22
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.57
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(dimethylcarbamoyl)anilino]phthalazin-1-yl]-N,N-diethylbenzamide?
The IUPAC name of 4-[4-[4-(dimethylcarbamoyl)anilino]phthalazin-1-yl]-N,N-diethylbenzamide (CID 1387594) is 4-[4-[4-(dimethylcarbamoyl)anilino]phthalazin-1-yl]-N,N-diethylbenzamide.
What is the SMILES notation for 4-[4-[4-(dimethylcarbamoyl)anilino]phthalazin-1-yl]-N,N-diethylbenzamide?
The canonical SMILES for 4-[4-[4-(dimethylcarbamoyl)anilino]phthalazin-1-yl]-N,N-diethylbenzamide is CCN(CC)C(=O)c1ccc(-c2nnc(Nc3ccc(C(=O)N(C)C)cc3)c3ccccc23)cc1.
What is the InChIKey of 4-[4-[4-(dimethylcarbamoyl)anilino]phthalazin-1-yl]-N,N-diethylbenzamide?
The InChIKey is FRDOEMODPDFGNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O2/c1-5-33(6-2)28(35)21-13-11-19(12-14-21)25-23-9-7-8-10-24(23)26(31-30-25)29-22-17-15-20(16-18-22)27(34)32(3)4/h7-18H,5-6H2,1-4H3,(H,29,31).
What are the key properties of 4-[4-[4-(dimethylcarbamoyl)anilino]phthalazin-1-yl]-N,N-diethylbenzamide?
4-[4-[4-(dimethylcarbamoyl)anilino]phthalazin-1-yl]-N,N-diethylbenzamide has a molecular weight of 467.57 g/mol, XLogP of 5.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(dimethylcarbamoyl)anilino]phthalazin-1-yl]-N,N-diethylbenzamide is sourced from PubChem (CID 1387594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).