2-[[methyl-[2-(oxan-4-yl)ethyl]amino]methyl]-4-(4-methylphenyl)phthalazin-1-one

C24H29N3O2 — CID 166217379

IUPAC2-[[methyl-[2-(oxan-4-yl)ethyl]amino]methyl]-4-(4-methylphenyl)phthalazin-1-one
SMILESCc1ccc(-c2nn(CN(C)CCC3CCOCC3)c(=O)c3ccccc23)cc1
InChIInChI=1S/C24H29N3O2/c1-18-7-9-20(10-8-18)23-21-5-3-4-6-22(21)24(28)27(25-23)17-26(2)14-11-19-12-15-29-16-13-19/h3-10,19H,11-17H2,1-2H3
InChIKeyTZRBHUQTRNTQIR-UHFFFAOYSA-N
MW391.52 g/mol
LogP4.08
Rot. Bonds6

About 2-[[methyl-[2-(oxan-4-yl)ethyl]amino]methyl]-4-(4-methylphenyl)phthalazin-1-one

2-[[methyl-[2-(oxan-4-yl)ethyl]amino]methyl]-4-(4-methylphenyl)phthalazin-1-one (PubChem CID 166217379) has the molecular formula C24H29N3O2 and a molecular weight of 391.52 g/mol. Its IUPAC name is 2-[[methyl-[2-(oxan-4-yl)ethyl]amino]methyl]-4-(4-methylphenyl)phthalazin-1-one.

Molecular Properties

Compound Name2-[[methyl-[2-(oxan-4-yl)ethyl]amino]methyl]-4-(4-methylphenyl)phthalazin-1-one
PubChem CID166217379
Molecular FormulaC24H29N3O2
Molecular Weight391.52 g/mol
Exact Mass391.23
IUPAC Name2-[[methyl-[2-(oxan-4-yl)ethyl]amino]methyl]-4-(4-methylphenyl)phthalazin-1-one
SMILESCc1ccc(-c2nn(CN(C)CCC3CCOCC3)c(=O)c3ccccc23)cc1
InChIInChI=1S/C24H29N3O2/c1-18-7-9-20(10-8-18)23-21-5-3-4-6-22(21)24(28)27(25-23)17-26(2)14-11-19-12-15-29-16-13-19/h3-10,19H,11-17H2,1-2H3
InChIKeyTZRBHUQTRNTQIR-UHFFFAOYSA-N
XLogP4.08
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[methyl-[2-(oxan-4-yl)ethyl]amino]methyl]-4-(4-methylphenyl)phthalazin-1-one?
The IUPAC name of 2-[[methyl-[2-(oxan-4-yl)ethyl]amino]methyl]-4-(4-methylphenyl)phthalazin-1-one (CID 166217379) is 2-[[methyl-[2-(oxan-4-yl)ethyl]amino]methyl]-4-(4-methylphenyl)phthalazin-1-one.
What is the SMILES notation for 2-[[methyl-[2-(oxan-4-yl)ethyl]amino]methyl]-4-(4-methylphenyl)phthalazin-1-one?
The canonical SMILES for 2-[[methyl-[2-(oxan-4-yl)ethyl]amino]methyl]-4-(4-methylphenyl)phthalazin-1-one is Cc1ccc(-c2nn(CN(C)CCC3CCOCC3)c(=O)c3ccccc23)cc1.
What is the InChIKey of 2-[[methyl-[2-(oxan-4-yl)ethyl]amino]methyl]-4-(4-methylphenyl)phthalazin-1-one?
The InChIKey is TZRBHUQTRNTQIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O2/c1-18-7-9-20(10-8-18)23-21-5-3-4-6-22(21)24(28)27(25-23)17-26(2)14-11-19-12-15-29-16-13-19/h3-10,19H,11-17H2,1-2H3.
What are the key properties of 2-[[methyl-[2-(oxan-4-yl)ethyl]amino]methyl]-4-(4-methylphenyl)phthalazin-1-one?
2-[[methyl-[2-(oxan-4-yl)ethyl]amino]methyl]-4-(4-methylphenyl)phthalazin-1-one has a molecular weight of 391.52 g/mol, XLogP of 4.08, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[methyl-[2-(oxan-4-yl)ethyl]amino]methyl]-4-(4-methylphenyl)phthalazin-1-one is sourced from PubChem (CID 166217379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).