N-[1-(2,4-dichlorophenyl)ethyl]-5-ethoxy-4-methoxy-2-nitrobenzamide

C18H18Cl2N2O5 — CID 46654233

IUPACN-[1-(2,4-dichlorophenyl)ethyl]-5-ethoxy-4-methoxy-2-nitrobenzamide
SMILESCCOc1cc(C(=O)NC(C)c2ccc(Cl)cc2Cl)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C18H18Cl2N2O5/c1-4-27-17-8-13(15(22(24)25)9-16(17)26-3)18(23)21-10(2)12-6-5-11(19)7-14(12)20/h5-10H,4H2,1-3H3,(H,21,23)
InChIKeyCBRQMGRBKBJEAT-UHFFFAOYSA-N
MW413.26 g/mol
LogP4.80
Rot. Bonds7

About N-[1-(2,4-dichlorophenyl)ethyl]-5-ethoxy-4-methoxy-2-nitrobenzamide

N-[1-(2,4-dichlorophenyl)ethyl]-5-ethoxy-4-methoxy-2-nitrobenzamide (PubChem CID 46654233) has the molecular formula C18H18Cl2N2O5 and a molecular weight of 413.26 g/mol. Its IUPAC name is N-[1-(2,4-dichlorophenyl)ethyl]-5-ethoxy-4-methoxy-2-nitrobenzamide.

Molecular Properties

Compound NameN-[1-(2,4-dichlorophenyl)ethyl]-5-ethoxy-4-methoxy-2-nitrobenzamide
PubChem CID46654233
Molecular FormulaC18H18Cl2N2O5
Molecular Weight413.26 g/mol
Exact Mass412.06
IUPAC NameN-[1-(2,4-dichlorophenyl)ethyl]-5-ethoxy-4-methoxy-2-nitrobenzamide
SMILESCCOc1cc(C(=O)NC(C)c2ccc(Cl)cc2Cl)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C18H18Cl2N2O5/c1-4-27-17-8-13(15(22(24)25)9-16(17)26-3)18(23)21-10(2)12-6-5-11(19)7-14(12)20/h5-10H,4H2,1-3H3,(H,21,23)
InChIKeyCBRQMGRBKBJEAT-UHFFFAOYSA-N
XLogP4.80
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.26
LogP ≤ 54.80
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

N-[1-(5-chlorothiophen-2-yl)ethyl]-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 46401604
4-ethoxy-5-methoxy-2-nitro-N-(1-phenylethyl)benzamide
CID 51217068
4-chloro-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-nitrobenzamide
CID 9441513
N-(5-chloro-2-pyridinyl)-4-ethoxy-5-methoxy-2-nitrobenzamide
CID 34136931
N-(4-chloro-2-fluorophenyl)-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 18200168
N-(3,4-dichlorophenyl)-4-ethoxy-5-methoxy-2-nitrobenzamide
CID 26719659
5-ethoxy-4-methoxy-N-[4-(2-methylpropanoylamino)phenyl]-2-nitrobenzamide
CID 42122425
5-methoxy-4-(2-methoxyethoxy)-2-nitro-N-[1-(4-propan-2-ylphenyl)ethyl]benzamide
CID 46585062
N-[(3-chlorophenyl)methyl]-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 9402079
[1-[(4-chlorophenyl)methylamino]-1-oxopropan-2-yl] 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 46626102
4-ethoxy-N-[2-(ethylamino)ethyl]-5-methoxy-2-nitrobenzamide
CID 119506030
N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-(4-methoxy-2-nitrophenoxy)acetamide
CID 2565835

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,4-dichlorophenyl)ethyl]-5-ethoxy-4-methoxy-2-nitrobenzamide?
The IUPAC name of N-[1-(2,4-dichlorophenyl)ethyl]-5-ethoxy-4-methoxy-2-nitrobenzamide (CID 46654233) is N-[1-(2,4-dichlorophenyl)ethyl]-5-ethoxy-4-methoxy-2-nitrobenzamide.
What is the SMILES notation for N-[1-(2,4-dichlorophenyl)ethyl]-5-ethoxy-4-methoxy-2-nitrobenzamide?
The canonical SMILES for N-[1-(2,4-dichlorophenyl)ethyl]-5-ethoxy-4-methoxy-2-nitrobenzamide is CCOc1cc(C(=O)NC(C)c2ccc(Cl)cc2Cl)c([N+](=O)[O-])cc1OC.
What is the InChIKey of N-[1-(2,4-dichlorophenyl)ethyl]-5-ethoxy-4-methoxy-2-nitrobenzamide?
The InChIKey is CBRQMGRBKBJEAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2N2O5/c1-4-27-17-8-13(15(22(24)25)9-16(17)26-3)18(23)21-10(2)12-6-5-11(19)7-14(12)20/h5-10H,4H2,1-3H3,(H,21,23).
What are the key properties of N-[1-(2,4-dichlorophenyl)ethyl]-5-ethoxy-4-methoxy-2-nitrobenzamide?
N-[1-(2,4-dichlorophenyl)ethyl]-5-ethoxy-4-methoxy-2-nitrobenzamide has a molecular weight of 413.26 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,4-dichlorophenyl)ethyl]-5-ethoxy-4-methoxy-2-nitrobenzamide is sourced from PubChem (CID 46654233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).