N-[3-(2,6-dichlorophenoxy)propyl]-1-methyl-4,5-dioxopyrrolidine-3-carboxamide

C15H16Cl2N2O4 — CID 123420914

IUPACN-[3-(2,6-dichlorophenoxy)propyl]-1-methyl-4,5-dioxopyrrolidine-3-carboxamide
SMILESCN1CC(C(=O)NCCCOc2c(Cl)cccc2Cl)C(=O)C1=O
InChIInChI=1S/C15H16Cl2N2O4/c1-19-8-9(12(20)15(19)22)14(21)18-6-3-7-23-13-10(16)4-2-5-11(13)17/h2,4-5,9H,3,6-8H2,1H3,(H,18,21)
InChIKeyVBKOYWSLYSTBGW-UHFFFAOYSA-N
MW359.21 g/mol
LogP1.54
Rot. Bonds6

About N-[3-(2,6-dichlorophenoxy)propyl]-1-methyl-4,5-dioxopyrrolidine-3-carboxamide

N-[3-(2,6-dichlorophenoxy)propyl]-1-methyl-4,5-dioxopyrrolidine-3-carboxamide (PubChem CID 123420914) has the molecular formula C15H16Cl2N2O4 and a molecular weight of 359.21 g/mol. Its IUPAC name is N-[3-(2,6-dichlorophenoxy)propyl]-1-methyl-4,5-dioxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(2,6-dichlorophenoxy)propyl]-1-methyl-4,5-dioxopyrrolidine-3-carboxamide
PubChem CID123420914
Molecular FormulaC15H16Cl2N2O4
Molecular Weight359.21 g/mol
Exact Mass358.05
IUPAC NameN-[3-(2,6-dichlorophenoxy)propyl]-1-methyl-4,5-dioxopyrrolidine-3-carboxamide
SMILESCN1CC(C(=O)NCCCOc2c(Cl)cccc2Cl)C(=O)C1=O
InChIInChI=1S/C15H16Cl2N2O4/c1-19-8-9(12(20)15(19)22)14(21)18-6-3-7-23-13-10(16)4-2-5-11(13)17/h2,4-5,9H,3,6-8H2,1H3,(H,18,21)
InChIKeyVBKOYWSLYSTBGW-UHFFFAOYSA-N
XLogP1.54
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.21
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-[3-(4-fluorophenoxy)propyl]-1-methyl-4,5-dioxopyrrolidine-3-carboxamide
CID 123350539
methyl 3-[3-[(1-methyl-4,5-dioxopyrrolidine-3-carbonyl)amino]propoxy]benzoate
CID 123349111
1-methyl-4,5-dioxo-N-[2-(4-phenoxyphenyl)ethyl]pyrrolidine-3-carboxamide
CID 123833413
1-[2-(2,6-dichlorophenoxy)ethyl]azetidin-3-amine
CID 65249570
N-[2-(2-chlorophenoxy)ethyl]-1-methyl-2,3-dioxo-4H-quinoline-4-carboxamide
CID 71548529
N-[3-(3,4-dichlorophenyl)propyl]-1-[2-(4-methoxyphenyl)ethyl]-4,5-dioxopyrrolidine-3-carboxamide
CID 123320002
2-[2-(2,6-dichlorophenoxy)ethylamino]-2-ethylbutanoic acid
CID 79810253
N-[3-(3,4-dichlorophenyl)propyl]-1-[3-(N-methylanilino)propyl]-4,5-dioxopyrrolidine-3-carboxamide
CID 123837768
3-(2,6-dichlorophenoxy)-N-ethylpropan-1-amine
CID 60800210
1-(2,5-dichlorophenyl)sulfonyl-N-(3-methoxypropyl)piperidine-4-carboxamide
CID 2187606
3-(2,6-dimethylphenoxy)propylurea
CID 119091227
N-[[3-[4-(dimethylcarbamoyl)phenyl]phenyl]methyl]-1-methyl-4,5-dioxopyrrolidine-3-carboxamide
CID 123320552

Frequently Asked Questions

What is the IUPAC name of N-[3-(2,6-dichlorophenoxy)propyl]-1-methyl-4,5-dioxopyrrolidine-3-carboxamide?
The IUPAC name of N-[3-(2,6-dichlorophenoxy)propyl]-1-methyl-4,5-dioxopyrrolidine-3-carboxamide (CID 123420914) is N-[3-(2,6-dichlorophenoxy)propyl]-1-methyl-4,5-dioxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-[3-(2,6-dichlorophenoxy)propyl]-1-methyl-4,5-dioxopyrrolidine-3-carboxamide?
The canonical SMILES for N-[3-(2,6-dichlorophenoxy)propyl]-1-methyl-4,5-dioxopyrrolidine-3-carboxamide is CN1CC(C(=O)NCCCOc2c(Cl)cccc2Cl)C(=O)C1=O.
What is the InChIKey of N-[3-(2,6-dichlorophenoxy)propyl]-1-methyl-4,5-dioxopyrrolidine-3-carboxamide?
The InChIKey is VBKOYWSLYSTBGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16Cl2N2O4/c1-19-8-9(12(20)15(19)22)14(21)18-6-3-7-23-13-10(16)4-2-5-11(13)17/h2,4-5,9H,3,6-8H2,1H3,(H,18,21).
What are the key properties of N-[3-(2,6-dichlorophenoxy)propyl]-1-methyl-4,5-dioxopyrrolidine-3-carboxamide?
N-[3-(2,6-dichlorophenoxy)propyl]-1-methyl-4,5-dioxopyrrolidine-3-carboxamide has a molecular weight of 359.21 g/mol, XLogP of 1.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,6-dichlorophenoxy)propyl]-1-methyl-4,5-dioxopyrrolidine-3-carboxamide is sourced from PubChem (CID 123420914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).