4-chloro-N-[3-methyl-1-oxo-1-[4-(pyrrolidine-1-carbonyl)anilino]butan-2-yl]-3-nitrobenzamide

C23H25ClN4O5 — CID 24657544

IUPAC4-chloro-N-[3-methyl-1-oxo-1-[4-(pyrrolidine-1-carbonyl)anilino]butan-2-yl]-3-nitrobenzamide
SMILESCC(C)C(NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)Nc1ccc(C(=O)N2CCCC2)cc1
InChIInChI=1S/C23H25ClN4O5/c1-14(2)20(26-21(29)16-7-10-18(24)19(13-16)28(32)33)22(30)25-17-8-5-15(6-9-17)23(31)27-11-3-4-12-27/h5-10,13-14,20H,3-4,11-12H2,1-2H3,(H,25,30)(H,26,29)
InChIKeyZZXCYOPUBNJBPZ-UHFFFAOYSA-N
MW472.93 g/mol
LogP3.88
Rot. Bonds7

About 4-chloro-N-[3-methyl-1-oxo-1-[4-(pyrrolidine-1-carbonyl)anilino]butan-2-yl]-3-nitrobenzamide

4-chloro-N-[3-methyl-1-oxo-1-[4-(pyrrolidine-1-carbonyl)anilino]butan-2-yl]-3-nitrobenzamide (PubChem CID 24657544) has the molecular formula C23H25ClN4O5 and a molecular weight of 472.93 g/mol. Its IUPAC name is 4-chloro-N-[3-methyl-1-oxo-1-[4-(pyrrolidine-1-carbonyl)anilino]butan-2-yl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-[3-methyl-1-oxo-1-[4-(pyrrolidine-1-carbonyl)anilino]butan-2-yl]-3-nitrobenzamide
PubChem CID24657544
Molecular FormulaC23H25ClN4O5
Molecular Weight472.93 g/mol
Exact Mass472.15
IUPAC Name4-chloro-N-[3-methyl-1-oxo-1-[4-(pyrrolidine-1-carbonyl)anilino]butan-2-yl]-3-nitrobenzamide
SMILESCC(C)C(NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)Nc1ccc(C(=O)N2CCCC2)cc1
InChIInChI=1S/C23H25ClN4O5/c1-14(2)20(26-21(29)16-7-10-18(24)19(13-16)28(32)33)22(30)25-17-8-5-15(6-9-17)23(31)27-11-3-4-12-27/h5-10,13-14,20H,3-4,11-12H2,1-2H3,(H,25,30)(H,26,29)
InChIKeyZZXCYOPUBNJBPZ-UHFFFAOYSA-N
XLogP3.88
TPSA121.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.93
LogP ≤ 53.88
H-Bond Donors ≤ 52
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'}

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Related Compounds

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N-[(2S)-1-anilino-1-oxopropan-2-yl]-4-chloro-3-nitrobenzamide
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4-chloro-3-nitro-N-[3-(pyrrolidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]benzamide
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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-methyl-1-oxo-1-[4-(pyrrolidine-1-carbonyl)anilino]butan-2-yl]-3-nitrobenzamide?
The IUPAC name of 4-chloro-N-[3-methyl-1-oxo-1-[4-(pyrrolidine-1-carbonyl)anilino]butan-2-yl]-3-nitrobenzamide (CID 24657544) is 4-chloro-N-[3-methyl-1-oxo-1-[4-(pyrrolidine-1-carbonyl)anilino]butan-2-yl]-3-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-[3-methyl-1-oxo-1-[4-(pyrrolidine-1-carbonyl)anilino]butan-2-yl]-3-nitrobenzamide?
The canonical SMILES for 4-chloro-N-[3-methyl-1-oxo-1-[4-(pyrrolidine-1-carbonyl)anilino]butan-2-yl]-3-nitrobenzamide is CC(C)C(NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)Nc1ccc(C(=O)N2CCCC2)cc1.
What is the InChIKey of 4-chloro-N-[3-methyl-1-oxo-1-[4-(pyrrolidine-1-carbonyl)anilino]butan-2-yl]-3-nitrobenzamide?
The InChIKey is ZZXCYOPUBNJBPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O5/c1-14(2)20(26-21(29)16-7-10-18(24)19(13-16)28(32)33)22(30)25-17-8-5-15(6-9-17)23(31)27-11-3-4-12-27/h5-10,13-14,20H,3-4,11-12H2,1-2H3,(H,25,30)(H,26,29).
What are the key properties of 4-chloro-N-[3-methyl-1-oxo-1-[4-(pyrrolidine-1-carbonyl)anilino]butan-2-yl]-3-nitrobenzamide?
4-chloro-N-[3-methyl-1-oxo-1-[4-(pyrrolidine-1-carbonyl)anilino]butan-2-yl]-3-nitrobenzamide has a molecular weight of 472.93 g/mol, XLogP of 3.88, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-methyl-1-oxo-1-[4-(pyrrolidine-1-carbonyl)anilino]butan-2-yl]-3-nitrobenzamide is sourced from PubChem (CID 24657544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).