2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide

C20H22ClN3O4 — CID 40881761

IUPAC2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide
SMILESCC(=O)[C@@H](Cc1ccccc1)NC(=O)CN(C)Cc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C20H22ClN3O4/c1-14(25)19(10-15-6-4-3-5-7-15)22-20(26)13-23(2)12-16-11-17(24(27)28)8-9-18(16)21/h3-9,11,19H,10,12-13H2,1-2H3,(H,22,26)/t19-/m1/s1
InChIKeyBYBVQTQGZWHHIR-LJQANCHMSA-N
MW403.87 g/mol
LogP3.00
Rot. Bonds9

About 2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide

2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide (PubChem CID 40881761) has the molecular formula C20H22ClN3O4 and a molecular weight of 403.87 g/mol. Its IUPAC name is 2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide.

Molecular Properties

Compound Name2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide
PubChem CID40881761
Molecular FormulaC20H22ClN3O4
Molecular Weight403.87 g/mol
Exact Mass403.13
IUPAC Name2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide
SMILESCC(=O)[C@@H](Cc1ccccc1)NC(=O)CN(C)Cc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C20H22ClN3O4/c1-14(25)19(10-15-6-4-3-5-7-15)22-20(26)13-23(2)12-16-11-17(24(27)28)8-9-18(16)21/h3-9,11,19H,10,12-13H2,1-2H3,(H,22,26)/t19-/m1/s1
InChIKeyBYBVQTQGZWHHIR-LJQANCHMSA-N
XLogP3.00
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.87
LogP ≤ 53.00
H-Bond Donors ≤ 51
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'}

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Related Compounds

2-[(2,3-dichlorophenyl)methyl-methylamino]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 9039466
2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 9197153
2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N,N-dimethylacetamide
CID 43216548
2-[benzyl(methyl)amino]-N-(2-chloro-4-nitrophenyl)acetamide
CID 8901305
2-[methyl(thiophen-3-ylmethyl)amino]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 9054777
2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-(furan-2-ylmethyl)acetamide
CID 17407249
2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N,N-diethylacetamide
CID 60704014
2-[(2-chlorophenyl)methyl-methylamino]-N-(2-methyl-5-nitrophenyl)acetamide
CID 9057976
2-(3-nitrophenoxy)-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 7865569
2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide
CID 24682270
2-[(2-chloro-5-nitrophenyl)methyl-methylamino]ethanol
CID 60960383
N-(1,3-benzodioxol-5-yl)-2-[(2-chloro-5-nitrophenyl)methyl-methylamino]acetamide
CID 17412169

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide?
The IUPAC name of 2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide (CID 40881761) is 2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide.
What is the SMILES notation for 2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide?
The canonical SMILES for 2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide is CC(=O)[C@@H](Cc1ccccc1)NC(=O)CN(C)Cc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide?
The InChIKey is BYBVQTQGZWHHIR-LJQANCHMSA-N. The full InChI is InChI=1S/C20H22ClN3O4/c1-14(25)19(10-15-6-4-3-5-7-15)22-20(26)13-23(2)12-16-11-17(24(27)28)8-9-18(16)21/h3-9,11,19H,10,12-13H2,1-2H3,(H,22,26)/t19-/m1/s1.
What are the key properties of 2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide?
2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide has a molecular weight of 403.87 g/mol, XLogP of 3.00, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide is sourced from PubChem (CID 40881761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).