2-chloro-N-[3-methyl-1-oxo-1-[(2-oxochromen-6-yl)amino]butan-2-yl]-4-nitrobenzamide

C21H18ClN3O6 — CID 55979322

IUPAC2-chloro-N-[3-methyl-1-oxo-1-[(2-oxochromen-6-yl)amino]butan-2-yl]-4-nitrobenzamide
SMILESCC(C)C(NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)Nc1ccc2oc(=O)ccc2c1
InChIInChI=1S/C21H18ClN3O6/c1-11(2)19(24-20(27)15-6-5-14(25(29)30)10-16(15)22)21(28)23-13-4-7-17-12(9-13)3-8-18(26)31-17/h3-11,19H,1-2H3,(H,23,28)(H,24,27)
InChIKeyTWFNYNNIKGPSSO-UHFFFAOYSA-N
MW443.84 g/mol
LogP3.75
Rot. Bonds6

About 2-chloro-N-[3-methyl-1-oxo-1-[(2-oxochromen-6-yl)amino]butan-2-yl]-4-nitrobenzamide

2-chloro-N-[3-methyl-1-oxo-1-[(2-oxochromen-6-yl)amino]butan-2-yl]-4-nitrobenzamide (PubChem CID 55979322) has the molecular formula C21H18ClN3O6 and a molecular weight of 443.84 g/mol. Its IUPAC name is 2-chloro-N-[3-methyl-1-oxo-1-[(2-oxochromen-6-yl)amino]butan-2-yl]-4-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[3-methyl-1-oxo-1-[(2-oxochromen-6-yl)amino]butan-2-yl]-4-nitrobenzamide
PubChem CID55979322
Molecular FormulaC21H18ClN3O6
Molecular Weight443.84 g/mol
Exact Mass443.09
IUPAC Name2-chloro-N-[3-methyl-1-oxo-1-[(2-oxochromen-6-yl)amino]butan-2-yl]-4-nitrobenzamide
SMILESCC(C)C(NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)Nc1ccc2oc(=O)ccc2c1
InChIInChI=1S/C21H18ClN3O6/c1-11(2)19(24-20(27)15-6-5-14(25(29)30)10-16(15)22)21(28)23-13-4-7-17-12(9-13)3-8-18(26)31-17/h3-11,19H,1-2H3,(H,23,28)(H,24,27)
InChIKeyTWFNYNNIKGPSSO-UHFFFAOYSA-N
XLogP3.75
TPSA131.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.84
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', '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

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-oxo-1-(3-propan-2-ylanilino)butan-2-yl]-4-nitrobenzamide
CID 74651230
N-[1-(3-aminopropylamino)-3-methyl-1-oxobutan-2-yl]-2-chloro-4-nitrobenzamide;hydrochloride
CID 119407661
(2S)-2-[[2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoyl]amino]propanoic acid
CID 119238125
N-[1-(3-aminobutylamino)-3-methyl-1-oxobutan-2-yl]-2-chloro-4-nitrobenzamide;hydrochloride
CID 119498130
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-[1-(2-fluoroanilino)-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide
CID 78777753
2-chloro-N-[3-methyl-1-oxo-1-[4-(1,3-thiazol-2-yl)anilino]butan-2-yl]-4-nitrobenzamide
CID 112764361
2-chloro-N-[1-[[6-(diethylamino)-3-pyridinyl]amino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide
CID 55784309
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-[3-methyl-1-(1-naphthalen-2-ylethylamino)-1-oxobutan-2-yl]-4-nitrobenzamide
CID 112762265

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-methyl-1-oxo-1-[(2-oxochromen-6-yl)amino]butan-2-yl]-4-nitrobenzamide?
The IUPAC name of 2-chloro-N-[3-methyl-1-oxo-1-[(2-oxochromen-6-yl)amino]butan-2-yl]-4-nitrobenzamide (CID 55979322) is 2-chloro-N-[3-methyl-1-oxo-1-[(2-oxochromen-6-yl)amino]butan-2-yl]-4-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[3-methyl-1-oxo-1-[(2-oxochromen-6-yl)amino]butan-2-yl]-4-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[3-methyl-1-oxo-1-[(2-oxochromen-6-yl)amino]butan-2-yl]-4-nitrobenzamide is CC(C)C(NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)Nc1ccc2oc(=O)ccc2c1.
What is the InChIKey of 2-chloro-N-[3-methyl-1-oxo-1-[(2-oxochromen-6-yl)amino]butan-2-yl]-4-nitrobenzamide?
The InChIKey is TWFNYNNIKGPSSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O6/c1-11(2)19(24-20(27)15-6-5-14(25(29)30)10-16(15)22)21(28)23-13-4-7-17-12(9-13)3-8-18(26)31-17/h3-11,19H,1-2H3,(H,23,28)(H,24,27).
What are the key properties of 2-chloro-N-[3-methyl-1-oxo-1-[(2-oxochromen-6-yl)amino]butan-2-yl]-4-nitrobenzamide?
2-chloro-N-[3-methyl-1-oxo-1-[(2-oxochromen-6-yl)amino]butan-2-yl]-4-nitrobenzamide has a molecular weight of 443.84 g/mol, XLogP of 3.75, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-methyl-1-oxo-1-[(2-oxochromen-6-yl)amino]butan-2-yl]-4-nitrobenzamide is sourced from PubChem (CID 55979322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).