4-[4-(3-methylanilino)phthalazin-1-yl]benzamide

C22H18N4O — CID 1416247

IUPAC4-[4-(3-methylanilino)phthalazin-1-yl]benzamide
SMILESCc1cccc(Nc2nnc(-c3ccc(C(N)=O)cc3)c3ccccc23)c1
InChIInChI=1S/C22H18N4O/c1-14-5-4-6-17(13-14)24-22-19-8-3-2-7-18(19)20(25-26-22)15-9-11-16(12-10-15)21(23)27/h2-13H,1H3,(H2,23,27)(H,24,26)
InChIKeyJBCRRCQSLMCSLQ-UHFFFAOYSA-N
MW354.41 g/mol
LogP4.45
Rot. Bonds4

About 4-[4-(3-methylanilino)phthalazin-1-yl]benzamide

4-[4-(3-methylanilino)phthalazin-1-yl]benzamide (PubChem CID 1416247) has the molecular formula C22H18N4O and a molecular weight of 354.41 g/mol. Its IUPAC name is 4-[4-(3-methylanilino)phthalazin-1-yl]benzamide.

Molecular Properties

Compound Name4-[4-(3-methylanilino)phthalazin-1-yl]benzamide
PubChem CID1416247
Molecular FormulaC22H18N4O
Molecular Weight354.41 g/mol
Exact Mass354.15
IUPAC Name4-[4-(3-methylanilino)phthalazin-1-yl]benzamide
SMILESCc1cccc(Nc2nnc(-c3ccc(C(N)=O)cc3)c3ccccc23)c1
InChIInChI=1S/C22H18N4O/c1-14-5-4-6-17(13-14)24-22-19-8-3-2-7-18(19)20(25-26-22)15-9-11-16(12-10-15)21(23)27/h2-13H,1H3,(H2,23,27)(H,24,26)
InChIKeyJBCRRCQSLMCSLQ-UHFFFAOYSA-N
XLogP4.45
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-methylanilino)phthalazin-1-yl]benzamide?
The IUPAC name of 4-[4-(3-methylanilino)phthalazin-1-yl]benzamide (CID 1416247) is 4-[4-(3-methylanilino)phthalazin-1-yl]benzamide.
What is the SMILES notation for 4-[4-(3-methylanilino)phthalazin-1-yl]benzamide?
The canonical SMILES for 4-[4-(3-methylanilino)phthalazin-1-yl]benzamide is Cc1cccc(Nc2nnc(-c3ccc(C(N)=O)cc3)c3ccccc23)c1.
What is the InChIKey of 4-[4-(3-methylanilino)phthalazin-1-yl]benzamide?
The InChIKey is JBCRRCQSLMCSLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O/c1-14-5-4-6-17(13-14)24-22-19-8-3-2-7-18(19)20(25-26-22)15-9-11-16(12-10-15)21(23)27/h2-13H,1H3,(H2,23,27)(H,24,26).
What are the key properties of 4-[4-(3-methylanilino)phthalazin-1-yl]benzamide?
4-[4-(3-methylanilino)phthalazin-1-yl]benzamide has a molecular weight of 354.41 g/mol, XLogP of 4.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-methylanilino)phthalazin-1-yl]benzamide is sourced from PubChem (CID 1416247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).