N-[3-(diethylaminomethyl)phenyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide

C21H24N4O3 — CID 38809412

IUPACN-[3-(diethylaminomethyl)phenyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide
SMILESCCN(CC)Cc1cccc(NC(=O)Cn2[nH]c(=O)c3ccccc3c2=O)c1
InChIInChI=1S/C21H24N4O3/c1-3-24(4-2)13-15-8-7-9-16(12-15)22-19(26)14-25-21(28)18-11-6-5-10-17(18)20(27)23-25/h5-12H,3-4,13-14H2,1-2H3,(H,22,26)(H,23,27)
InChIKeyXBBDTJPAGNWELL-UHFFFAOYSA-N
MW380.45 g/mol
LogP2.17
Rot. Bonds7

About N-[3-(diethylaminomethyl)phenyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide

N-[3-(diethylaminomethyl)phenyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide (PubChem CID 38809412) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is N-[3-(diethylaminomethyl)phenyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide.

Molecular Properties

Compound NameN-[3-(diethylaminomethyl)phenyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide
PubChem CID38809412
Molecular FormulaC21H24N4O3
Molecular Weight380.45 g/mol
Exact Mass380.18
IUPAC NameN-[3-(diethylaminomethyl)phenyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide
SMILESCCN(CC)Cc1cccc(NC(=O)Cn2[nH]c(=O)c3ccccc3c2=O)c1
InChIInChI=1S/C21H24N4O3/c1-3-24(4-2)13-15-8-7-9-16(12-15)22-19(26)14-25-21(28)18-11-6-5-10-17(18)20(27)23-25/h5-12H,3-4,13-14H2,1-2H3,(H,22,26)(H,23,27)
InChIKeyXBBDTJPAGNWELL-UHFFFAOYSA-N
XLogP2.17
TPSA87.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(diethylaminomethyl)phenyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide?
The IUPAC name of N-[3-(diethylaminomethyl)phenyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide (CID 38809412) is N-[3-(diethylaminomethyl)phenyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide.
What is the SMILES notation for N-[3-(diethylaminomethyl)phenyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide?
The canonical SMILES for N-[3-(diethylaminomethyl)phenyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide is CCN(CC)Cc1cccc(NC(=O)Cn2[nH]c(=O)c3ccccc3c2=O)c1.
What is the InChIKey of N-[3-(diethylaminomethyl)phenyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide?
The InChIKey is XBBDTJPAGNWELL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3/c1-3-24(4-2)13-15-8-7-9-16(12-15)22-19(26)14-25-21(28)18-11-6-5-10-17(18)20(27)23-25/h5-12H,3-4,13-14H2,1-2H3,(H,22,26)(H,23,27).
What are the key properties of N-[3-(diethylaminomethyl)phenyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide?
N-[3-(diethylaminomethyl)phenyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide has a molecular weight of 380.45 g/mol, XLogP of 2.17, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(diethylaminomethyl)phenyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide is sourced from PubChem (CID 38809412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).