N-benzyl-3-methyl-4-oxo-N-propan-2-ylphthalazine-1-carboxamide

C20H21N3O2 — CID 18143283

IUPACN-benzyl-3-methyl-4-oxo-N-propan-2-ylphthalazine-1-carboxamide
SMILESCC(C)N(Cc1ccccc1)C(=O)c1nn(C)c(=O)c2ccccc12
InChIInChI=1S/C20H21N3O2/c1-14(2)23(13-15-9-5-4-6-10-15)20(25)18-16-11-7-8-12-17(16)19(24)22(3)21-18/h4-12,14H,13H2,1-3H3
InChIKeyDUPISGPAWIYLBH-UHFFFAOYSA-N
MW335.41 g/mol
LogP2.98
Rot. Bonds4

About N-benzyl-3-methyl-4-oxo-N-propan-2-ylphthalazine-1-carboxamide

N-benzyl-3-methyl-4-oxo-N-propan-2-ylphthalazine-1-carboxamide (PubChem CID 18143283) has the molecular formula C20H21N3O2 and a molecular weight of 335.41 g/mol. Its IUPAC name is N-benzyl-3-methyl-4-oxo-N-propan-2-ylphthalazine-1-carboxamide.

Molecular Properties

Compound NameN-benzyl-3-methyl-4-oxo-N-propan-2-ylphthalazine-1-carboxamide
PubChem CID18143283
Molecular FormulaC20H21N3O2
Molecular Weight335.41 g/mol
Exact Mass335.16
IUPAC NameN-benzyl-3-methyl-4-oxo-N-propan-2-ylphthalazine-1-carboxamide
SMILESCC(C)N(Cc1ccccc1)C(=O)c1nn(C)c(=O)c2ccccc12
InChIInChI=1S/C20H21N3O2/c1-14(2)23(13-15-9-5-4-6-10-15)20(25)18-16-11-7-8-12-17(16)19(24)22(3)21-18/h4-12,14H,13H2,1-3H3
InChIKeyDUPISGPAWIYLBH-UHFFFAOYSA-N
XLogP2.98
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-methyl-4-oxo-N-propan-2-ylphthalazine-1-carboxamide?
The IUPAC name of N-benzyl-3-methyl-4-oxo-N-propan-2-ylphthalazine-1-carboxamide (CID 18143283) is N-benzyl-3-methyl-4-oxo-N-propan-2-ylphthalazine-1-carboxamide.
What is the SMILES notation for N-benzyl-3-methyl-4-oxo-N-propan-2-ylphthalazine-1-carboxamide?
The canonical SMILES for N-benzyl-3-methyl-4-oxo-N-propan-2-ylphthalazine-1-carboxamide is CC(C)N(Cc1ccccc1)C(=O)c1nn(C)c(=O)c2ccccc12.
What is the InChIKey of N-benzyl-3-methyl-4-oxo-N-propan-2-ylphthalazine-1-carboxamide?
The InChIKey is DUPISGPAWIYLBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2/c1-14(2)23(13-15-9-5-4-6-10-15)20(25)18-16-11-7-8-12-17(16)19(24)22(3)21-18/h4-12,14H,13H2,1-3H3.
What are the key properties of N-benzyl-3-methyl-4-oxo-N-propan-2-ylphthalazine-1-carboxamide?
N-benzyl-3-methyl-4-oxo-N-propan-2-ylphthalazine-1-carboxamide has a molecular weight of 335.41 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-methyl-4-oxo-N-propan-2-ylphthalazine-1-carboxamide is sourced from PubChem (CID 18143283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).