2-chloro-N-[3-methyl-1-oxo-1-(3-propan-2-ylanilino)butan-2-yl]-4-nitrobenzamide

C21H24ClN3O4 — CID 74651230

IUPAC2-chloro-N-[3-methyl-1-oxo-1-(3-propan-2-ylanilino)butan-2-yl]-4-nitrobenzamide
SMILESCC(C)c1cccc(NC(=O)C(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)C(C)C)c1
InChIInChI=1S/C21H24ClN3O4/c1-12(2)14-6-5-7-15(10-14)23-21(27)19(13(3)4)24-20(26)17-9-8-16(25(28)29)11-18(17)22/h5-13,19H,1-4H3,(H,23,27)(H,24,26)
InChIKeyHNRPXQHSIOAJQT-UHFFFAOYSA-N
MW417.89 g/mol
LogP4.76
Rot. Bonds7

About 2-chloro-N-[3-methyl-1-oxo-1-(3-propan-2-ylanilino)butan-2-yl]-4-nitrobenzamide

2-chloro-N-[3-methyl-1-oxo-1-(3-propan-2-ylanilino)butan-2-yl]-4-nitrobenzamide (PubChem CID 74651230) has the molecular formula C21H24ClN3O4 and a molecular weight of 417.89 g/mol. Its IUPAC name is 2-chloro-N-[3-methyl-1-oxo-1-(3-propan-2-ylanilino)butan-2-yl]-4-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[3-methyl-1-oxo-1-(3-propan-2-ylanilino)butan-2-yl]-4-nitrobenzamide
PubChem CID74651230
Molecular FormulaC21H24ClN3O4
Molecular Weight417.89 g/mol
Exact Mass417.15
IUPAC Name2-chloro-N-[3-methyl-1-oxo-1-(3-propan-2-ylanilino)butan-2-yl]-4-nitrobenzamide
SMILESCC(C)c1cccc(NC(=O)C(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)C(C)C)c1
InChIInChI=1S/C21H24ClN3O4/c1-12(2)14-6-5-7-15(10-14)23-21(27)19(13(3)4)24-20(26)17-9-8-16(25(28)29)11-18(17)22/h5-13,19H,1-4H3,(H,23,27)(H,24,26)
InChIKeyHNRPXQHSIOAJQT-UHFFFAOYSA-N
XLogP4.76
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.89
LogP ≤ 54.76
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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Related Compounds

2-chloro-N-[(2S)-1-[1-(3-chlorophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide
CID 55943592
2-chloro-N-[1-(2-fluoroanilino)-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide
CID 78777753
(2S)-2-[[2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoyl]amino]propanoic acid
CID 119238125
2-chloro-N-[3-methyl-1-oxo-1-[(2-oxochromen-6-yl)amino]butan-2-yl]-4-nitrobenzamide
CID 55979322
2-chloro-N-[(2S)-3-methyl-1-[(2-methyl-1,3-benzoxazol-5-yl)amino]-1-oxobutan-2-yl]-4-nitrobenzamide
CID 37040342
2-chloro-N-[3-methyl-1-(1-naphthalen-2-ylethylamino)-1-oxobutan-2-yl]-4-nitrobenzamide
CID 112762265
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-chloro-N-[(2R)-3-methyl-1-[(1-methylpyrazol-3-yl)amino]-1-oxobutan-2-yl]-4-nitrobenzamide
CID 31845013
2-chloro-N-[1-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide
CID 112764895
2-chloro-N-[3-methyl-1-oxo-1-[4-(1,3-thiazol-2-yl)anilino]butan-2-yl]-4-nitrobenzamide
CID 112764361

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-methyl-1-oxo-1-(3-propan-2-ylanilino)butan-2-yl]-4-nitrobenzamide?
The IUPAC name of 2-chloro-N-[3-methyl-1-oxo-1-(3-propan-2-ylanilino)butan-2-yl]-4-nitrobenzamide (CID 74651230) is 2-chloro-N-[3-methyl-1-oxo-1-(3-propan-2-ylanilino)butan-2-yl]-4-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[3-methyl-1-oxo-1-(3-propan-2-ylanilino)butan-2-yl]-4-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[3-methyl-1-oxo-1-(3-propan-2-ylanilino)butan-2-yl]-4-nitrobenzamide is CC(C)c1cccc(NC(=O)C(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)C(C)C)c1.
What is the InChIKey of 2-chloro-N-[3-methyl-1-oxo-1-(3-propan-2-ylanilino)butan-2-yl]-4-nitrobenzamide?
The InChIKey is HNRPXQHSIOAJQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O4/c1-12(2)14-6-5-7-15(10-14)23-21(27)19(13(3)4)24-20(26)17-9-8-16(25(28)29)11-18(17)22/h5-13,19H,1-4H3,(H,23,27)(H,24,26).
What are the key properties of 2-chloro-N-[3-methyl-1-oxo-1-(3-propan-2-ylanilino)butan-2-yl]-4-nitrobenzamide?
2-chloro-N-[3-methyl-1-oxo-1-(3-propan-2-ylanilino)butan-2-yl]-4-nitrobenzamide has a molecular weight of 417.89 g/mol, XLogP of 4.76, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-methyl-1-oxo-1-(3-propan-2-ylanilino)butan-2-yl]-4-nitrobenzamide is sourced from PubChem (CID 74651230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).