4-chloro-N-[(2S)-1-[(2,4-dichlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-3-nitrobenzamide

C19H18Cl3N3O4 — CID 2376687

IUPAC4-chloro-N-[(2S)-1-[(2,4-dichlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-3-nitrobenzamide
SMILESCC(C)[C@H](NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)NCc1ccc(Cl)cc1Cl
InChIInChI=1S/C19H18Cl3N3O4/c1-10(2)17(19(27)23-9-12-3-5-13(20)8-15(12)22)24-18(26)11-4-6-14(21)16(7-11)25(28)29/h3-8,10,17H,9H2,1-2H3,(H,23,27)(H,24,26)/t17-/m0/s1
InChIKeyUHEOSGSACJLONU-KRWDZBQOSA-N
MW458.73 g/mol
LogP4.63
Rot. Bonds7

About 4-chloro-N-[(2S)-1-[(2,4-dichlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-3-nitrobenzamide

4-chloro-N-[(2S)-1-[(2,4-dichlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-3-nitrobenzamide (PubChem CID 2376687) has the molecular formula C19H18Cl3N3O4 and a molecular weight of 458.73 g/mol. Its IUPAC name is 4-chloro-N-[(2S)-1-[(2,4-dichlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-[(2S)-1-[(2,4-dichlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-3-nitrobenzamide
PubChem CID2376687
Molecular FormulaC19H18Cl3N3O4
Molecular Weight458.73 g/mol
Exact Mass457.04
IUPAC Name4-chloro-N-[(2S)-1-[(2,4-dichlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-3-nitrobenzamide
SMILESCC(C)[C@H](NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)NCc1ccc(Cl)cc1Cl
InChIInChI=1S/C19H18Cl3N3O4/c1-10(2)17(19(27)23-9-12-3-5-13(20)8-15(12)22)24-18(26)11-4-6-14(21)16(7-11)25(28)29/h3-8,10,17H,9H2,1-2H3,(H,23,27)(H,24,26)/t17-/m0/s1
InChIKeyUHEOSGSACJLONU-KRWDZBQOSA-N
XLogP4.63
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.73
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(2S)-1-[(2,4-dichlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-3-nitrobenzamide?
The IUPAC name of 4-chloro-N-[(2S)-1-[(2,4-dichlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-3-nitrobenzamide (CID 2376687) is 4-chloro-N-[(2S)-1-[(2,4-dichlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-3-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-[(2S)-1-[(2,4-dichlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-3-nitrobenzamide?
The canonical SMILES for 4-chloro-N-[(2S)-1-[(2,4-dichlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-3-nitrobenzamide is CC(C)[C@H](NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)NCc1ccc(Cl)cc1Cl.
What is the InChIKey of 4-chloro-N-[(2S)-1-[(2,4-dichlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-3-nitrobenzamide?
The InChIKey is UHEOSGSACJLONU-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H18Cl3N3O4/c1-10(2)17(19(27)23-9-12-3-5-13(20)8-15(12)22)24-18(26)11-4-6-14(21)16(7-11)25(28)29/h3-8,10,17H,9H2,1-2H3,(H,23,27)(H,24,26)/t17-/m0/s1.
What are the key properties of 4-chloro-N-[(2S)-1-[(2,4-dichlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-3-nitrobenzamide?
4-chloro-N-[(2S)-1-[(2,4-dichlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-3-nitrobenzamide has a molecular weight of 458.73 g/mol, XLogP of 4.63, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(2S)-1-[(2,4-dichlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-3-nitrobenzamide is sourced from PubChem (CID 2376687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).