N-[4-(3,4-dichlorophenyl)cyclohexyl]-1-methyl-4,5-dioxopyrrolidine-3-carboxamide

C18H20Cl2N2O3 — CID 123652016

IUPACN-[4-(3,4-dichlorophenyl)cyclohexyl]-1-methyl-4,5-dioxopyrrolidine-3-carboxamide
SMILESCN1CC(C(=O)NC2CCC(c3ccc(Cl)c(Cl)c3)CC2)C(=O)C1=O
InChIInChI=1S/C18H20Cl2N2O3/c1-22-9-13(16(23)18(22)25)17(24)21-12-5-2-10(3-6-12)11-4-7-14(19)15(20)8-11/h4,7-8,10,12-13H,2-3,5-6,9H2,1H3,(H,21,24)
InChIKeyGRKOCQQEHJGUJI-UHFFFAOYSA-N
MW383.28 g/mol
LogP2.79
Rot. Bonds3

About N-[4-(3,4-dichlorophenyl)cyclohexyl]-1-methyl-4,5-dioxopyrrolidine-3-carboxamide

N-[4-(3,4-dichlorophenyl)cyclohexyl]-1-methyl-4,5-dioxopyrrolidine-3-carboxamide (PubChem CID 123652016) has the molecular formula C18H20Cl2N2O3 and a molecular weight of 383.28 g/mol. Its IUPAC name is N-[4-(3,4-dichlorophenyl)cyclohexyl]-1-methyl-4,5-dioxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[4-(3,4-dichlorophenyl)cyclohexyl]-1-methyl-4,5-dioxopyrrolidine-3-carboxamide
PubChem CID123652016
Molecular FormulaC18H20Cl2N2O3
Molecular Weight383.28 g/mol
Exact Mass382.09
IUPAC NameN-[4-(3,4-dichlorophenyl)cyclohexyl]-1-methyl-4,5-dioxopyrrolidine-3-carboxamide
SMILESCN1CC(C(=O)NC2CCC(c3ccc(Cl)c(Cl)c3)CC2)C(=O)C1=O
InChIInChI=1S/C18H20Cl2N2O3/c1-22-9-13(16(23)18(22)25)17(24)21-12-5-2-10(3-6-12)11-4-7-14(19)15(20)8-11/h4,7-8,10,12-13H,2-3,5-6,9H2,1H3,(H,21,24)
InChIKeyGRKOCQQEHJGUJI-UHFFFAOYSA-N
XLogP2.79
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.28
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-dichlorophenyl)cyclohexyl]-1-methyl-4,5-dioxopyrrolidine-3-carboxamide?
The IUPAC name of N-[4-(3,4-dichlorophenyl)cyclohexyl]-1-methyl-4,5-dioxopyrrolidine-3-carboxamide (CID 123652016) is N-[4-(3,4-dichlorophenyl)cyclohexyl]-1-methyl-4,5-dioxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-[4-(3,4-dichlorophenyl)cyclohexyl]-1-methyl-4,5-dioxopyrrolidine-3-carboxamide?
The canonical SMILES for N-[4-(3,4-dichlorophenyl)cyclohexyl]-1-methyl-4,5-dioxopyrrolidine-3-carboxamide is CN1CC(C(=O)NC2CCC(c3ccc(Cl)c(Cl)c3)CC2)C(=O)C1=O.
What is the InChIKey of N-[4-(3,4-dichlorophenyl)cyclohexyl]-1-methyl-4,5-dioxopyrrolidine-3-carboxamide?
The InChIKey is GRKOCQQEHJGUJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Cl2N2O3/c1-22-9-13(16(23)18(22)25)17(24)21-12-5-2-10(3-6-12)11-4-7-14(19)15(20)8-11/h4,7-8,10,12-13H,2-3,5-6,9H2,1H3,(H,21,24).
What are the key properties of N-[4-(3,4-dichlorophenyl)cyclohexyl]-1-methyl-4,5-dioxopyrrolidine-3-carboxamide?
N-[4-(3,4-dichlorophenyl)cyclohexyl]-1-methyl-4,5-dioxopyrrolidine-3-carboxamide has a molecular weight of 383.28 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,4-dichlorophenyl)cyclohexyl]-1-methyl-4,5-dioxopyrrolidine-3-carboxamide is sourced from PubChem (CID 123652016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).