N-[2-[1-(2-chlorophenyl)ethenyl]-5-methyl-4-nitrophenyl]-2-methylpropanamide;ethane

C21H25ClN2O3 — CID 177191160

IUPACN-[2-[1-(2-chlorophenyl)ethenyl]-5-methyl-4-nitrophenyl]-2-methylpropanamide;ethane
SMILESC=C(c1ccccc1Cl)c1cc([N+](=O)[O-])c(C)cc1NC(=O)C(C)C.CC
InChIInChI=1S/C19H19ClN2O3.C2H6/c1-11(2)19(23)21-17-9-12(3)18(22(24)25)10-15(17)13(4)14-7-5-6-8-16(14)20;1-2/h5-11H,4H2,1-3H3,(H,21,23);1-2H3
InChIKeyLTWRZVZAHDEVQZ-UHFFFAOYSA-N
MW388.90 g/mol
LogP6.24
Rot. Bonds5

About N-[2-[1-(2-chlorophenyl)ethenyl]-5-methyl-4-nitrophenyl]-2-methylpropanamide;ethane

N-[2-[1-(2-chlorophenyl)ethenyl]-5-methyl-4-nitrophenyl]-2-methylpropanamide;ethane (PubChem CID 177191160) has the molecular formula C21H25ClN2O3 and a molecular weight of 388.90 g/mol. Its IUPAC name is N-[2-[1-(2-chlorophenyl)ethenyl]-5-methyl-4-nitrophenyl]-2-methylpropanamide;ethane.

Molecular Properties

Compound NameN-[2-[1-(2-chlorophenyl)ethenyl]-5-methyl-4-nitrophenyl]-2-methylpropanamide;ethane
PubChem CID177191160
Molecular FormulaC21H25ClN2O3
Molecular Weight388.90 g/mol
Exact Mass388.16
IUPAC NameN-[2-[1-(2-chlorophenyl)ethenyl]-5-methyl-4-nitrophenyl]-2-methylpropanamide;ethane
SMILESC=C(c1ccccc1Cl)c1cc([N+](=O)[O-])c(C)cc1NC(=O)C(C)C.CC
InChIInChI=1S/C19H19ClN2O3.C2H6/c1-11(2)19(23)21-17-9-12(3)18(22(24)25)10-15(17)13(4)14-7-5-6-8-16(14)20;1-2/h5-11H,4H2,1-3H3,(H,21,23);1-2H3
InChIKeyLTWRZVZAHDEVQZ-UHFFFAOYSA-N
XLogP6.24
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.90
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of N-[2-[1-(2-chlorophenyl)ethenyl]-5-methyl-4-nitrophenyl]-2-methylpropanamide;ethane?
The IUPAC name of N-[2-[1-(2-chlorophenyl)ethenyl]-5-methyl-4-nitrophenyl]-2-methylpropanamide;ethane (CID 177191160) is N-[2-[1-(2-chlorophenyl)ethenyl]-5-methyl-4-nitrophenyl]-2-methylpropanamide;ethane.
What is the SMILES notation for N-[2-[1-(2-chlorophenyl)ethenyl]-5-methyl-4-nitrophenyl]-2-methylpropanamide;ethane?
The canonical SMILES for N-[2-[1-(2-chlorophenyl)ethenyl]-5-methyl-4-nitrophenyl]-2-methylpropanamide;ethane is C=C(c1ccccc1Cl)c1cc([N+](=O)[O-])c(C)cc1NC(=O)C(C)C.CC.
What is the InChIKey of N-[2-[1-(2-chlorophenyl)ethenyl]-5-methyl-4-nitrophenyl]-2-methylpropanamide;ethane?
The InChIKey is LTWRZVZAHDEVQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O3.C2H6/c1-11(2)19(23)21-17-9-12(3)18(22(24)25)10-15(17)13(4)14-7-5-6-8-16(14)20;1-2/h5-11H,4H2,1-3H3,(H,21,23);1-2H3.
What are the key properties of N-[2-[1-(2-chlorophenyl)ethenyl]-5-methyl-4-nitrophenyl]-2-methylpropanamide;ethane?
N-[2-[1-(2-chlorophenyl)ethenyl]-5-methyl-4-nitrophenyl]-2-methylpropanamide;ethane has a molecular weight of 388.90 g/mol, XLogP of 6.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-(2-chlorophenyl)ethenyl]-5-methyl-4-nitrophenyl]-2-methylpropanamide;ethane is sourced from PubChem (CID 177191160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).