2,4-dichloro-N-[1-[[2-hydroxy-2-(4-nitrophenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide

C20H21Cl2N3O5 — CID 42908907

IUPAC2,4-dichloro-N-[1-[[2-hydroxy-2-(4-nitrophenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCC(C)C(NC(=O)c1ccc(Cl)cc1Cl)C(=O)NCC(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H21Cl2N3O5/c1-11(2)18(24-19(27)15-8-5-13(21)9-16(15)22)20(28)23-10-17(26)12-3-6-14(7-4-12)25(29)30/h3-9,11,17-18,26H,10H2,1-2H3,(H,23,28)(H,24,27)
InChIKeyFOHQJDDSOCCGSK-UHFFFAOYSA-N
MW454.31 g/mol
LogP3.51
Rot. Bonds8

About 2,4-dichloro-N-[1-[[2-hydroxy-2-(4-nitrophenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide

2,4-dichloro-N-[1-[[2-hydroxy-2-(4-nitrophenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide (PubChem CID 42908907) has the molecular formula C20H21Cl2N3O5 and a molecular weight of 454.31 g/mol. Its IUPAC name is 2,4-dichloro-N-[1-[[2-hydroxy-2-(4-nitrophenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[1-[[2-hydroxy-2-(4-nitrophenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide
PubChem CID42908907
Molecular FormulaC20H21Cl2N3O5
Molecular Weight454.31 g/mol
Exact Mass453.09
IUPAC Name2,4-dichloro-N-[1-[[2-hydroxy-2-(4-nitrophenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCC(C)C(NC(=O)c1ccc(Cl)cc1Cl)C(=O)NCC(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H21Cl2N3O5/c1-11(2)18(24-19(27)15-8-5-13(21)9-16(15)22)20(28)23-10-17(26)12-3-6-14(7-4-12)25(29)30/h3-9,11,17-18,26H,10H2,1-2H3,(H,23,28)(H,24,27)
InChIKeyFOHQJDDSOCCGSK-UHFFFAOYSA-N
XLogP3.51
TPSA121.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.31
LogP ≤ 53.51
H-Bond Donors ≤ 53
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

N-[1-(3-aminopropylamino)-3-methyl-1-oxobutan-2-yl]-2-chloro-4-nitrobenzamide;hydrochloride
CID 119407661
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
2,4-dichloro-N-[2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]benzamide
CID 110280061
2-chloro-N-[(2S)-1-[1-(3-chlorophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide
CID 55943592
3-[[2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoyl]amino]-2,2-dimethylpropanoic acid
CID 119249634
2-chloro-N-[(2S)-1-[2-(5-chloro-2-hydroxybenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide
CID 55936923
(2S)-2-[[2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoyl]amino]propanoic acid
CID 119238125
2-chloro-N-[1-[2-(4-fluorophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide
CID 112790959
2-chloro-N-[1-(2-fluoroanilino)-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide
CID 78777753
2-chloro-N-[3-methyl-1-[2-(4-nitroanilino)ethylamino]-1-oxobutan-2-yl]benzamide
CID 84976342
2-chloro-N-[3-methyl-1-oxo-1-(3-propan-2-ylanilino)butan-2-yl]-4-nitrobenzamide
CID 74651230

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[1-[[2-hydroxy-2-(4-nitrophenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of 2,4-dichloro-N-[1-[[2-hydroxy-2-(4-nitrophenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide (CID 42908907) is 2,4-dichloro-N-[1-[[2-hydroxy-2-(4-nitrophenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[1-[[2-hydroxy-2-(4-nitrophenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[1-[[2-hydroxy-2-(4-nitrophenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide is CC(C)C(NC(=O)c1ccc(Cl)cc1Cl)C(=O)NCC(O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2,4-dichloro-N-[1-[[2-hydroxy-2-(4-nitrophenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide?
The InChIKey is FOHQJDDSOCCGSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2N3O5/c1-11(2)18(24-19(27)15-8-5-13(21)9-16(15)22)20(28)23-10-17(26)12-3-6-14(7-4-12)25(29)30/h3-9,11,17-18,26H,10H2,1-2H3,(H,23,28)(H,24,27).
What are the key properties of 2,4-dichloro-N-[1-[[2-hydroxy-2-(4-nitrophenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide?
2,4-dichloro-N-[1-[[2-hydroxy-2-(4-nitrophenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide has a molecular weight of 454.31 g/mol, XLogP of 3.51, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[1-[[2-hydroxy-2-(4-nitrophenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 42908907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).