N-[2-(3-chlorophenoxy)ethyl]-3-(1,4-dioxo-3H-phthalazin-2-yl)-N-methylpropanamide

C20H20ClN3O4 — CID 39169946

IUPACN-[2-(3-chlorophenoxy)ethyl]-3-(1,4-dioxo-3H-phthalazin-2-yl)-N-methylpropanamide
SMILESCN(CCOc1cccc(Cl)c1)C(=O)CCn1[nH]c(=O)c2ccccc2c1=O
InChIInChI=1S/C20H20ClN3O4/c1-23(11-12-28-15-6-4-5-14(21)13-15)18(25)9-10-24-20(27)17-8-3-2-7-16(17)19(26)22-24/h2-8,13H,9-12H2,1H3,(H,22,26)
InChIKeyXOCWBTKXXMVGFU-UHFFFAOYSA-N
MW401.85 g/mol
LogP2.27
Rot. Bonds7

About N-[2-(3-chlorophenoxy)ethyl]-3-(1,4-dioxo-3H-phthalazin-2-yl)-N-methylpropanamide

N-[2-(3-chlorophenoxy)ethyl]-3-(1,4-dioxo-3H-phthalazin-2-yl)-N-methylpropanamide (PubChem CID 39169946) has the molecular formula C20H20ClN3O4 and a molecular weight of 401.85 g/mol. Its IUPAC name is N-[2-(3-chlorophenoxy)ethyl]-3-(1,4-dioxo-3H-phthalazin-2-yl)-N-methylpropanamide.

Molecular Properties

Compound NameN-[2-(3-chlorophenoxy)ethyl]-3-(1,4-dioxo-3H-phthalazin-2-yl)-N-methylpropanamide
PubChem CID39169946
Molecular FormulaC20H20ClN3O4
Molecular Weight401.85 g/mol
Exact Mass401.11
IUPAC NameN-[2-(3-chlorophenoxy)ethyl]-3-(1,4-dioxo-3H-phthalazin-2-yl)-N-methylpropanamide
SMILESCN(CCOc1cccc(Cl)c1)C(=O)CCn1[nH]c(=O)c2ccccc2c1=O
InChIInChI=1S/C20H20ClN3O4/c1-23(11-12-28-15-6-4-5-14(21)13-15)18(25)9-10-24-20(27)17-8-3-2-7-16(17)19(26)22-24/h2-8,13H,9-12H2,1H3,(H,22,26)
InChIKeyXOCWBTKXXMVGFU-UHFFFAOYSA-N
XLogP2.27
TPSA84.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.85
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(4-chlorophenoxy)ethyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)-N-methylacetamide
CID 27795578
N-[2-(3-chlorophenoxy)ethyl]-N-methyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propanamide
CID 31643906
5-[2-(3-chlorophenoxy)ethyl-methylamino]-5-oxopentanoic acid
CID 60954113
N-[2-(3-chlorophenoxy)ethyl]-N-methyl-3-(5-methyltetrazol-1-yl)propanamide
CID 131936026
N-(3-amino-4-methylpentyl)-3-(1,4-dioxo-3H-phthalazin-2-yl)-N-methylpropanamide;hydrochloride
CID 119659171
3-(1,4-dioxo-3H-phthalazin-2-yl)-N-[(2S)-1-methoxypropan-2-yl]-N-methylpropanamide
CID 95132698
5-amino-N-[2-(3-chlorophenoxy)ethyl]-N,4-dimethylpentanamide
CID 82011724
3-amino-N-[3-(3-chlorophenoxy)propyl]-N-methylpropanamide;hydrochloride
CID 119298305
N-[2-(3-chlorophenoxy)ethyl]-3-(4-cyanophenyl)-N-methylpropanamide
CID 31949619
3-(1,4-dioxo-3H-phthalazin-2-yl)-N-methyl-N-(thiophen-2-ylmethyl)propanamide
CID 18195079
N-[2-(3-chlorophenoxy)ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylpropanamide
CID 112803756
N-methyl-N-[2-(3-methylphenoxy)ethyl]butanamide
CID 60676013

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chlorophenoxy)ethyl]-3-(1,4-dioxo-3H-phthalazin-2-yl)-N-methylpropanamide?
The IUPAC name of N-[2-(3-chlorophenoxy)ethyl]-3-(1,4-dioxo-3H-phthalazin-2-yl)-N-methylpropanamide (CID 39169946) is N-[2-(3-chlorophenoxy)ethyl]-3-(1,4-dioxo-3H-phthalazin-2-yl)-N-methylpropanamide.
What is the SMILES notation for N-[2-(3-chlorophenoxy)ethyl]-3-(1,4-dioxo-3H-phthalazin-2-yl)-N-methylpropanamide?
The canonical SMILES for N-[2-(3-chlorophenoxy)ethyl]-3-(1,4-dioxo-3H-phthalazin-2-yl)-N-methylpropanamide is CN(CCOc1cccc(Cl)c1)C(=O)CCn1[nH]c(=O)c2ccccc2c1=O.
What is the InChIKey of N-[2-(3-chlorophenoxy)ethyl]-3-(1,4-dioxo-3H-phthalazin-2-yl)-N-methylpropanamide?
The InChIKey is XOCWBTKXXMVGFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O4/c1-23(11-12-28-15-6-4-5-14(21)13-15)18(25)9-10-24-20(27)17-8-3-2-7-16(17)19(26)22-24/h2-8,13H,9-12H2,1H3,(H,22,26).
What are the key properties of N-[2-(3-chlorophenoxy)ethyl]-3-(1,4-dioxo-3H-phthalazin-2-yl)-N-methylpropanamide?
N-[2-(3-chlorophenoxy)ethyl]-3-(1,4-dioxo-3H-phthalazin-2-yl)-N-methylpropanamide has a molecular weight of 401.85 g/mol, XLogP of 2.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chlorophenoxy)ethyl]-3-(1,4-dioxo-3H-phthalazin-2-yl)-N-methylpropanamide is sourced from PubChem (CID 39169946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).