N-butan-2-yl-4-chloro-N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitrobenzamide

C21H19Cl2N3O5 — CID 23803417

IUPACN-butan-2-yl-4-chloro-N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitrobenzamide
SMILESCCC(C)N(C(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C1CC(=O)N(c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C21H19Cl2N3O5/c1-3-12(2)24(20(28)13-4-9-16(23)17(10-13)26(30)31)18-11-19(27)25(21(18)29)15-7-5-14(22)6-8-15/h4-10,12,18H,3,11H2,1-2H3
InChIKeySYZFURFUBFAXGT-UHFFFAOYSA-N
MW464.31 g/mol
LogP4.47
Rot. Bonds6

About N-butan-2-yl-4-chloro-N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitrobenzamide

N-butan-2-yl-4-chloro-N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitrobenzamide (PubChem CID 23803417) has the molecular formula C21H19Cl2N3O5 and a molecular weight of 464.31 g/mol. Its IUPAC name is N-butan-2-yl-4-chloro-N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-butan-2-yl-4-chloro-N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitrobenzamide
PubChem CID23803417
Molecular FormulaC21H19Cl2N3O5
Molecular Weight464.31 g/mol
Exact Mass463.07
IUPAC NameN-butan-2-yl-4-chloro-N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitrobenzamide
SMILESCCC(C)N(C(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C1CC(=O)N(c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C21H19Cl2N3O5/c1-3-12(2)24(20(28)13-4-9-16(23)17(10-13)26(30)31)18-11-19(27)25(21(18)29)15-7-5-14(22)6-8-15/h4-10,12,18H,3,11H2,1-2H3
InChIKeySYZFURFUBFAXGT-UHFFFAOYSA-N
XLogP4.47
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.31
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-butan-2-yl-4-chloro-N-[2,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidin-3-yl]-3-nitrobenzamide
CID 25049612
4-chloro-N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitro-N-(1-phenylethyl)benzamide
CID 23803404
4-chloro-N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(2-methylbutan-2-yl)-3-nitrobenzamide
CID 23916406
N-butan-2-yl-N-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]-4-nitrobenzamide
CID 23944538
4-chloro-N-[(2-chlorophenyl)methyl]-N-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]-3-nitrobenzamide
CID 23888386
4-chloro-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(2-methylbutan-2-yl)-3-nitrobenzamide
CID 23972404
N-butan-2-yl-N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitrobenzamide
CID 23745308
ethyl 4-[3-[(4-chloro-3-nitrobenzoyl)-(2-methylbutan-2-yl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23860639
4-chloro-N-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]-N-(2-morpholin-4-ylethyl)-3-nitrobenzamide
CID 23860640
methyl 4-[3-[(4-chloro-3-nitrobenzoyl)-[(4-methylphenyl)methyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23888391
ethyl 4-[3-[(4-chloro-3-nitrobenzoyl)-[2-(3-chlorophenyl)ethyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23774325
N-butan-2-yl-N-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]-3-methylbenzamide
CID 23774559

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-4-chloro-N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitrobenzamide?
The IUPAC name of N-butan-2-yl-4-chloro-N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitrobenzamide (CID 23803417) is N-butan-2-yl-4-chloro-N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitrobenzamide.
What is the SMILES notation for N-butan-2-yl-4-chloro-N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitrobenzamide?
The canonical SMILES for N-butan-2-yl-4-chloro-N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitrobenzamide is CCC(C)N(C(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C1CC(=O)N(c2ccc(Cl)cc2)C1=O.
What is the InChIKey of N-butan-2-yl-4-chloro-N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitrobenzamide?
The InChIKey is SYZFURFUBFAXGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N3O5/c1-3-12(2)24(20(28)13-4-9-16(23)17(10-13)26(30)31)18-11-19(27)25(21(18)29)15-7-5-14(22)6-8-15/h4-10,12,18H,3,11H2,1-2H3.
What are the key properties of N-butan-2-yl-4-chloro-N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitrobenzamide?
N-butan-2-yl-4-chloro-N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitrobenzamide has a molecular weight of 464.31 g/mol, XLogP of 4.47, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-4-chloro-N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitrobenzamide is sourced from PubChem (CID 23803417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).