2-chloro-N-[1-[[6-(diethylamino)-3-pyridinyl]amino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide

C21H26ClN5O4 — CID 55784309

IUPAC2-chloro-N-[1-[[6-(diethylamino)-3-pyridinyl]amino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide
SMILESCCN(CC)c1ccc(NC(=O)C(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)C(C)C)cn1
InChIInChI=1S/C21H26ClN5O4/c1-5-26(6-2)18-10-7-14(12-23-18)24-21(29)19(13(3)4)25-20(28)16-9-8-15(27(30)31)11-17(16)22/h7-13,19H,5-6H2,1-4H3,(H,24,29)(H,25,28)
InChIKeyRNTMXHWVHCPEIN-UHFFFAOYSA-N
MW447.92 g/mol
LogP3.88
Rot. Bonds9

About 2-chloro-N-[1-[[6-(diethylamino)-3-pyridinyl]amino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide

2-chloro-N-[1-[[6-(diethylamino)-3-pyridinyl]amino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide (PubChem CID 55784309) has the molecular formula C21H26ClN5O4 and a molecular weight of 447.92 g/mol. Its IUPAC name is 2-chloro-N-[1-[[6-(diethylamino)-3-pyridinyl]amino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[1-[[6-(diethylamino)-3-pyridinyl]amino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide
PubChem CID55784309
Molecular FormulaC21H26ClN5O4
Molecular Weight447.92 g/mol
Exact Mass447.17
IUPAC Name2-chloro-N-[1-[[6-(diethylamino)-3-pyridinyl]amino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide
SMILESCCN(CC)c1ccc(NC(=O)C(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)C(C)C)cn1
InChIInChI=1S/C21H26ClN5O4/c1-5-26(6-2)18-10-7-14(12-23-18)24-21(29)19(13(3)4)25-20(28)16-9-8-15(27(30)31)11-17(16)22/h7-13,19H,5-6H2,1-4H3,(H,24,29)(H,25,28)
InChIKeyRNTMXHWVHCPEIN-UHFFFAOYSA-N
XLogP3.88
TPSA117.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.92
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[3-methyl-1-oxo-1-[4-(1,3-thiazol-2-yl)anilino]butan-2-yl]-4-nitrobenzamide
CID 112764361
2-chloro-N-[3-methyl-1-oxo-1-(3-propan-2-ylanilino)butan-2-yl]-4-nitrobenzamide
CID 74651230
2-chloro-N-[1-[2-(ethylamino)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide;hydrochloride
CID 119507952
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-[(2R)-3-methyl-1-[(1-methylpyrazol-3-yl)amino]-1-oxobutan-2-yl]-4-nitrobenzamide
CID 31845013
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-[3-methyl-1-oxo-1-[(2-oxochromen-6-yl)amino]butan-2-yl]-4-nitrobenzamide
CID 55979322
2-chloro-N-[4-(diethylamino)phenyl]-4-nitrobenzamide
CID 723709
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-(4-fluorophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide
CID 112790959

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-[[6-(diethylamino)-3-pyridinyl]amino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide?
The IUPAC name of 2-chloro-N-[1-[[6-(diethylamino)-3-pyridinyl]amino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide (CID 55784309) is 2-chloro-N-[1-[[6-(diethylamino)-3-pyridinyl]amino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[1-[[6-(diethylamino)-3-pyridinyl]amino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[1-[[6-(diethylamino)-3-pyridinyl]amino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide is CCN(CC)c1ccc(NC(=O)C(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)C(C)C)cn1.
What is the InChIKey of 2-chloro-N-[1-[[6-(diethylamino)-3-pyridinyl]amino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide?
The InChIKey is RNTMXHWVHCPEIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN5O4/c1-5-26(6-2)18-10-7-14(12-23-18)24-21(29)19(13(3)4)25-20(28)16-9-8-15(27(30)31)11-17(16)22/h7-13,19H,5-6H2,1-4H3,(H,24,29)(H,25,28).
What are the key properties of 2-chloro-N-[1-[[6-(diethylamino)-3-pyridinyl]amino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide?
2-chloro-N-[1-[[6-(diethylamino)-3-pyridinyl]amino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide has a molecular weight of 447.92 g/mol, XLogP of 3.88, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[1-[[6-(diethylamino)-3-pyridinyl]amino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide is sourced from PubChem (CID 55784309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).