N-[2-(4-chloroanilino)-2-oxoethyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)-N-methylacetamide

C19H17ClN4O4 — CID 24982853

IUPACN-[2-(4-chloroanilino)-2-oxoethyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)-N-methylacetamide
SMILESCN(CC(=O)Nc1ccc(Cl)cc1)C(=O)Cn1[nH]c(=O)c2ccccc2c1=O
InChIInChI=1S/C19H17ClN4O4/c1-23(10-16(25)21-13-8-6-12(20)7-9-13)17(26)11-24-19(28)15-5-3-2-4-14(15)18(27)22-24/h2-9H,10-11H2,1H3,(H,21,25)(H,22,27)
InChIKeyZXLPMFQCBRODIU-UHFFFAOYSA-N
MW400.82 g/mol
LogP1.44
Rot. Bonds5

About N-[2-(4-chloroanilino)-2-oxoethyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)-N-methylacetamide

N-[2-(4-chloroanilino)-2-oxoethyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)-N-methylacetamide (PubChem CID 24982853) has the molecular formula C19H17ClN4O4 and a molecular weight of 400.82 g/mol. Its IUPAC name is N-[2-(4-chloroanilino)-2-oxoethyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)-N-methylacetamide.

Molecular Properties

Compound NameN-[2-(4-chloroanilino)-2-oxoethyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)-N-methylacetamide
PubChem CID24982853
Molecular FormulaC19H17ClN4O4
Molecular Weight400.82 g/mol
Exact Mass400.09
IUPAC NameN-[2-(4-chloroanilino)-2-oxoethyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)-N-methylacetamide
SMILESCN(CC(=O)Nc1ccc(Cl)cc1)C(=O)Cn1[nH]c(=O)c2ccccc2c1=O
InChIInChI=1S/C19H17ClN4O4/c1-23(10-16(25)21-13-8-6-12(20)7-9-13)17(26)11-24-19(28)15-5-3-2-4-14(15)18(27)22-24/h2-9H,10-11H2,1H3,(H,21,25)(H,22,27)
InChIKeyZXLPMFQCBRODIU-UHFFFAOYSA-N
XLogP1.44
TPSA104.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.82
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chloroanilino)-2-oxoethyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)-N-methylacetamide?
The IUPAC name of N-[2-(4-chloroanilino)-2-oxoethyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)-N-methylacetamide (CID 24982853) is N-[2-(4-chloroanilino)-2-oxoethyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)-N-methylacetamide.
What is the SMILES notation for N-[2-(4-chloroanilino)-2-oxoethyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)-N-methylacetamide?
The canonical SMILES for N-[2-(4-chloroanilino)-2-oxoethyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)-N-methylacetamide is CN(CC(=O)Nc1ccc(Cl)cc1)C(=O)Cn1[nH]c(=O)c2ccccc2c1=O.
What is the InChIKey of N-[2-(4-chloroanilino)-2-oxoethyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)-N-methylacetamide?
The InChIKey is ZXLPMFQCBRODIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O4/c1-23(10-16(25)21-13-8-6-12(20)7-9-13)17(26)11-24-19(28)15-5-3-2-4-14(15)18(27)22-24/h2-9H,10-11H2,1H3,(H,21,25)(H,22,27).
What are the key properties of N-[2-(4-chloroanilino)-2-oxoethyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)-N-methylacetamide?
N-[2-(4-chloroanilino)-2-oxoethyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)-N-methylacetamide has a molecular weight of 400.82 g/mol, XLogP of 1.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chloroanilino)-2-oxoethyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)-N-methylacetamide is sourced from PubChem (CID 24982853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).