4-chloro-N-[3-methyl-1-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]-1-oxobutan-2-yl]-3-nitrobenzamide

C22H25ClN4O5 — CID 55416223

IUPAC4-chloro-N-[3-methyl-1-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]-1-oxobutan-2-yl]-3-nitrobenzamide
SMILESCNC(=O)c1ccc(CN(C)C(=O)C(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)C(C)C)cc1
InChIInChI=1S/C22H25ClN4O5/c1-13(2)19(25-21(29)16-9-10-17(23)18(11-16)27(31)32)22(30)26(4)12-14-5-7-15(8-6-14)20(28)24-3/h5-11,13,19H,12H2,1-4H3,(H,24,28)(H,25,29)
InChIKeyJUNBCQVYCUTBEI-UHFFFAOYSA-N
MW460.92 g/mol
LogP3.02
Rot. Bonds8

About 4-chloro-N-[3-methyl-1-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]-1-oxobutan-2-yl]-3-nitrobenzamide

4-chloro-N-[3-methyl-1-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]-1-oxobutan-2-yl]-3-nitrobenzamide (PubChem CID 55416223) has the molecular formula C22H25ClN4O5 and a molecular weight of 460.92 g/mol. Its IUPAC name is 4-chloro-N-[3-methyl-1-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]-1-oxobutan-2-yl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-[3-methyl-1-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]-1-oxobutan-2-yl]-3-nitrobenzamide
PubChem CID55416223
Molecular FormulaC22H25ClN4O5
Molecular Weight460.92 g/mol
Exact Mass460.15
IUPAC Name4-chloro-N-[3-methyl-1-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]-1-oxobutan-2-yl]-3-nitrobenzamide
SMILESCNC(=O)c1ccc(CN(C)C(=O)C(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)C(C)C)cc1
InChIInChI=1S/C22H25ClN4O5/c1-13(2)19(25-21(29)16-9-10-17(23)18(11-16)27(31)32)22(30)26(4)12-14-5-7-15(8-6-14)20(28)24-3/h5-11,13,19H,12H2,1-4H3,(H,24,28)(H,25,29)
InChIKeyJUNBCQVYCUTBEI-UHFFFAOYSA-N
XLogP3.02
TPSA121.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.92
LogP ≤ 53.02
H-Bond Donors ≤ 52
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'}

Analyze 4-chloro-N-[3-methyl-1-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]-1-oxobutan-2-yl]-3-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate
CID 55306867
(2-amino-2-oxoethyl) (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate
CID 7571686
4-chloro-N-[3-methyl-1-(3-methylbutylamino)-1-oxobutan-2-yl]-3-nitrobenzamide
CID 18162123
4-chloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-nitrobenzamide
CID 79248861
4-chloro-N-[(2S)-3-methyl-1-oxo-1-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]butan-2-yl]-3-nitrobenzamide
CID 9227826
[(1R)-1-cyanoethyl] (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate
CID 7571695
N-[1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-4-chloro-3-nitrobenzamide
CID 55334776
4-chloro-N-[1-(4-ethylphenyl)ethyl]-3-nitrobenzamide
CID 17326814
4-chloro-N-(1-methylsulfanylpropan-2-yl)-3-nitrobenzamide
CID 115636083
4-methoxy-N-[1-[(4-methoxyphenyl)methyl-methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 51155127
4-chloro-N-[(2S)-1-(2,5-dichloroanilino)-3-methyl-1-oxobutan-2-yl]-3-nitrobenzamide
CID 60617148
4-chloro-3-nitro-N-[(1R)-1-phenylethyl]benzamide
CID 721213

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-methyl-1-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]-1-oxobutan-2-yl]-3-nitrobenzamide?
The IUPAC name of 4-chloro-N-[3-methyl-1-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]-1-oxobutan-2-yl]-3-nitrobenzamide (CID 55416223) is 4-chloro-N-[3-methyl-1-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]-1-oxobutan-2-yl]-3-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-[3-methyl-1-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]-1-oxobutan-2-yl]-3-nitrobenzamide?
The canonical SMILES for 4-chloro-N-[3-methyl-1-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]-1-oxobutan-2-yl]-3-nitrobenzamide is CNC(=O)c1ccc(CN(C)C(=O)C(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)C(C)C)cc1.
What is the InChIKey of 4-chloro-N-[3-methyl-1-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]-1-oxobutan-2-yl]-3-nitrobenzamide?
The InChIKey is JUNBCQVYCUTBEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O5/c1-13(2)19(25-21(29)16-9-10-17(23)18(11-16)27(31)32)22(30)26(4)12-14-5-7-15(8-6-14)20(28)24-3/h5-11,13,19H,12H2,1-4H3,(H,24,28)(H,25,29).
What are the key properties of 4-chloro-N-[3-methyl-1-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]-1-oxobutan-2-yl]-3-nitrobenzamide?
4-chloro-N-[3-methyl-1-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]-1-oxobutan-2-yl]-3-nitrobenzamide has a molecular weight of 460.92 g/mol, XLogP of 3.02, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-methyl-1-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]-1-oxobutan-2-yl]-3-nitrobenzamide is sourced from PubChem (CID 55416223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).