N-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-chloro-2-methyl-6-nitrobenzamide

C15H20ClN3O4 — CID 99794494

IUPACN-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-chloro-2-methyl-6-nitrobenzamide
SMILESCc1cc(Cl)cc([N+](=O)[O-])c1C(=O)N[C@@H](C)C(=O)NC(C)(C)C
InChIInChI=1S/C15H20ClN3O4/c1-8-6-10(16)7-11(19(22)23)12(8)14(21)17-9(2)13(20)18-15(3,4)5/h6-7,9H,1-5H3,(H,17,21)(H,18,20)/t9-/m0/s1
InChIKeyZMIBPXNLCIDURG-VIFPVBQESA-N
MW341.80 g/mol
LogP2.59
Rot. Bonds4

About N-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-chloro-2-methyl-6-nitrobenzamide

N-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-chloro-2-methyl-6-nitrobenzamide (PubChem CID 99794494) has the molecular formula C15H20ClN3O4 and a molecular weight of 341.80 g/mol. Its IUPAC name is N-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-chloro-2-methyl-6-nitrobenzamide.

Molecular Properties

Compound NameN-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-chloro-2-methyl-6-nitrobenzamide
PubChem CID99794494
Molecular FormulaC15H20ClN3O4
Molecular Weight341.80 g/mol
Exact Mass341.11
IUPAC NameN-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-chloro-2-methyl-6-nitrobenzamide
SMILESCc1cc(Cl)cc([N+](=O)[O-])c1C(=O)N[C@@H](C)C(=O)NC(C)(C)C
InChIInChI=1S/C15H20ClN3O4/c1-8-6-10(16)7-11(19(22)23)12(8)14(21)17-9(2)13(20)18-15(3,4)5/h6-7,9H,1-5H3,(H,17,21)(H,18,20)/t9-/m0/s1
InChIKeyZMIBPXNLCIDURG-VIFPVBQESA-N
XLogP2.59
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.80
LogP ≤ 52.59
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'}

Analyze N-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-chloro-2-methyl-6-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

4-chloro-N-[(1S,2R)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-2-methyl-6-nitrobenzamide
CID 99779224
(2R)-N-tert-butyl-2-(3-methyl-4-nitroanilino)propanamide
CID 95904358
1-tert-butyl-3-(4-chloro-2-nitrophenyl)urea
CID 113218543
N-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-5-chloro-2-ethylsulfanylbenzamide
CID 97006273
2-[(4-chloro-2-ethyl-6-methylbenzoyl)amino]propanoic acid
CID 91345980
N-tert-butyl-2-(3-nitroanilino)propanamide
CID 115573854
3-chloro-N-[1-(methylamino)-1-oxopropan-2-yl]-4-nitrobenzamide
CID 82780779
2,4-dibromo-N-[1-(tert-butylamino)-1-oxopropan-2-yl]benzamide
CID 103882644
4-chloro-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-nitrobenzamide
CID 9441513
N-tert-butyl-2-(2,5-dichloro-4-methylanilino)propanamide
CID 104726706
1-tert-butyl-3-(3-methyl-4-nitrophenyl)urea
CID 113224570
4-chloro-2-nitro-N-propan-2-ylbenzamide
CID 789174

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-chloro-2-methyl-6-nitrobenzamide?
The IUPAC name of N-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-chloro-2-methyl-6-nitrobenzamide (CID 99794494) is N-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-chloro-2-methyl-6-nitrobenzamide.
What is the SMILES notation for N-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-chloro-2-methyl-6-nitrobenzamide?
The canonical SMILES for N-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-chloro-2-methyl-6-nitrobenzamide is Cc1cc(Cl)cc([N+](=O)[O-])c1C(=O)N[C@@H](C)C(=O)NC(C)(C)C.
What is the InChIKey of N-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-chloro-2-methyl-6-nitrobenzamide?
The InChIKey is ZMIBPXNLCIDURG-VIFPVBQESA-N. The full InChI is InChI=1S/C15H20ClN3O4/c1-8-6-10(16)7-11(19(22)23)12(8)14(21)17-9(2)13(20)18-15(3,4)5/h6-7,9H,1-5H3,(H,17,21)(H,18,20)/t9-/m0/s1.
What are the key properties of N-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-chloro-2-methyl-6-nitrobenzamide?
N-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-chloro-2-methyl-6-nitrobenzamide has a molecular weight of 341.80 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-chloro-2-methyl-6-nitrobenzamide is sourced from PubChem (CID 99794494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).