2-chloro-N-[3-methyl-1-[2-(4-nitroanilino)ethylamino]-1-oxobutan-2-yl]benzamide

C20H23ClN4O4 — CID 84976342

IUPAC2-chloro-N-[3-methyl-1-[2-(4-nitroanilino)ethylamino]-1-oxobutan-2-yl]benzamide
SMILESCC(C)C(NC(=O)c1ccccc1Cl)C(=O)NCCNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H23ClN4O4/c1-13(2)18(24-19(26)16-5-3-4-6-17(16)21)20(27)23-12-11-22-14-7-9-15(10-8-14)25(28)29/h3-10,13,18,22H,11-12H2,1-2H3,(H,23,27)(H,24,26)
InChIKeyQFRSQTQYSPAHER-UHFFFAOYSA-N
MW418.88 g/mol
LogP3.23
Rot. Bonds9

About 2-chloro-N-[3-methyl-1-[2-(4-nitroanilino)ethylamino]-1-oxobutan-2-yl]benzamide

2-chloro-N-[3-methyl-1-[2-(4-nitroanilino)ethylamino]-1-oxobutan-2-yl]benzamide (PubChem CID 84976342) has the molecular formula C20H23ClN4O4 and a molecular weight of 418.88 g/mol. Its IUPAC name is 2-chloro-N-[3-methyl-1-[2-(4-nitroanilino)ethylamino]-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[3-methyl-1-[2-(4-nitroanilino)ethylamino]-1-oxobutan-2-yl]benzamide
PubChem CID84976342
Molecular FormulaC20H23ClN4O4
Molecular Weight418.88 g/mol
Exact Mass418.14
IUPAC Name2-chloro-N-[3-methyl-1-[2-(4-nitroanilino)ethylamino]-1-oxobutan-2-yl]benzamide
SMILESCC(C)C(NC(=O)c1ccccc1Cl)C(=O)NCCNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H23ClN4O4/c1-13(2)18(24-19(26)16-5-3-4-6-17(16)21)20(27)23-12-11-22-14-7-9-15(10-8-14)25(28)29/h3-10,13,18,22H,11-12H2,1-2H3,(H,23,27)(H,24,26)
InChIKeyQFRSQTQYSPAHER-UHFFFAOYSA-N
XLogP3.23
TPSA113.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.88
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-3-methyl-N-[2-(4-nitroanilino)ethyl]-2-(phenylcarbamoylamino)butanamide
CID 9308862
N-[1-(3-aminobutylamino)-3-methyl-1-oxobutan-2-yl]-2-chloro-4-nitrobenzamide;hydrochloride
CID 119498130
2-chloro-N-[1-[2-(ethylamino)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide;hydrochloride
CID 119507952
N-[1-(3-aminopropylamino)-3-methyl-1-oxobutan-2-yl]-2-chloro-4-nitrobenzamide;hydrochloride
CID 119407661
2-chloro-N-[1-[2-(4-fluorophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide
CID 112790959
2-chloro-N-[1-(ethylamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 47100101
2-chloro-N-[1-(2-fluoroanilino)-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide
CID 78777753
3-[[2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoyl]amino]-2,2-dimethylpropanoic acid
CID 119249634
2-chloro-N-[1-[2-(ethylamino)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide;hydrochloride
CID 119506529
2-fluoro-N-[3-methyl-1-[2-(2-nitroanilino)ethylamino]-1-oxobutan-2-yl]benzamide
CID 16963198
(2S)-2-[[2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoyl]amino]propanoic acid
CID 119238125
2-chloro-N-[3-methyl-1-(4-methylpentylamino)-1-oxobutan-2-yl]benzamide
CID 46447854

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-methyl-1-[2-(4-nitroanilino)ethylamino]-1-oxobutan-2-yl]benzamide?
The IUPAC name of 2-chloro-N-[3-methyl-1-[2-(4-nitroanilino)ethylamino]-1-oxobutan-2-yl]benzamide (CID 84976342) is 2-chloro-N-[3-methyl-1-[2-(4-nitroanilino)ethylamino]-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[3-methyl-1-[2-(4-nitroanilino)ethylamino]-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 2-chloro-N-[3-methyl-1-[2-(4-nitroanilino)ethylamino]-1-oxobutan-2-yl]benzamide is CC(C)C(NC(=O)c1ccccc1Cl)C(=O)NCCNc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-chloro-N-[3-methyl-1-[2-(4-nitroanilino)ethylamino]-1-oxobutan-2-yl]benzamide?
The InChIKey is QFRSQTQYSPAHER-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4O4/c1-13(2)18(24-19(26)16-5-3-4-6-17(16)21)20(27)23-12-11-22-14-7-9-15(10-8-14)25(28)29/h3-10,13,18,22H,11-12H2,1-2H3,(H,23,27)(H,24,26).
What are the key properties of 2-chloro-N-[3-methyl-1-[2-(4-nitroanilino)ethylamino]-1-oxobutan-2-yl]benzamide?
2-chloro-N-[3-methyl-1-[2-(4-nitroanilino)ethylamino]-1-oxobutan-2-yl]benzamide has a molecular weight of 418.88 g/mol, XLogP of 3.23, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-methyl-1-[2-(4-nitroanilino)ethylamino]-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 84976342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).