N-(4-acetamido-3-chlorophenyl)-4-ethoxy-5-methoxy-2-nitrobenzamide

C18H18ClN3O6 — CID 41305442

IUPACN-(4-acetamido-3-chlorophenyl)-4-ethoxy-5-methoxy-2-nitrobenzamide
SMILESCCOc1cc([N+](=O)[O-])c(C(=O)Nc2ccc(NC(C)=O)c(Cl)c2)cc1OC
InChIInChI=1S/C18H18ClN3O6/c1-4-28-17-9-15(22(25)26)12(8-16(17)27-3)18(24)21-11-5-6-14(13(19)7-11)20-10(2)23/h5-9H,4H2,1-3H3,(H,20,23)(H,21,24)
InChIKeyLTHCHBWXTZUZPD-UHFFFAOYSA-N
MW407.81 g/mol
LogP3.87
Rot. Bonds7

About N-(4-acetamido-3-chlorophenyl)-4-ethoxy-5-methoxy-2-nitrobenzamide

N-(4-acetamido-3-chlorophenyl)-4-ethoxy-5-methoxy-2-nitrobenzamide (PubChem CID 41305442) has the molecular formula C18H18ClN3O6 and a molecular weight of 407.81 g/mol. Its IUPAC name is N-(4-acetamido-3-chlorophenyl)-4-ethoxy-5-methoxy-2-nitrobenzamide.

Molecular Properties

Compound NameN-(4-acetamido-3-chlorophenyl)-4-ethoxy-5-methoxy-2-nitrobenzamide
PubChem CID41305442
Molecular FormulaC18H18ClN3O6
Molecular Weight407.81 g/mol
Exact Mass407.09
IUPAC NameN-(4-acetamido-3-chlorophenyl)-4-ethoxy-5-methoxy-2-nitrobenzamide
SMILESCCOc1cc([N+](=O)[O-])c(C(=O)Nc2ccc(NC(C)=O)c(Cl)c2)cc1OC
InChIInChI=1S/C18H18ClN3O6/c1-4-28-17-9-15(22(25)26)12(8-16(17)27-3)18(24)21-11-5-6-14(13(19)7-11)20-10(2)23/h5-9H,4H2,1-3H3,(H,20,23)(H,21,24)
InChIKeyLTHCHBWXTZUZPD-UHFFFAOYSA-N
XLogP3.87
TPSA119.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.81
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(3,4-dichlorophenyl)-4-ethoxy-5-methoxy-2-nitrobenzamide
CID 26719659
N-(3-acetamido-4-methylphenyl)-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 55746807
N-(4-chloro-2-fluorophenyl)-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 18200168
5-ethoxy-4-methoxy-N-[4-(2-methylpropanoylamino)phenyl]-2-nitrobenzamide
CID 42122425
4-ethoxy-5-methoxy-2-nitro-N-[4-(trifluoromethyl)phenyl]benzamide
CID 9255470
N-(2,4-dimethoxyphenyl)-4-ethoxy-5-methoxy-2-nitrobenzamide
CID 8927273
5-chloro-N-(4-ethoxy-3-methoxyphenyl)-2-nitrobenzamide
CID 8530810
N-[4-(2-amino-2-oxoethoxy)phenyl]-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 55566481
N-(5-chloro-2-pyridinyl)-4-ethoxy-5-methoxy-2-nitrobenzamide
CID 34136931
N-[6-(dimethylamino)-3-pyridinyl]-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 30295546
5-ethoxy-4-methoxy-N-(3-methylsulfonylphenyl)-2-nitrobenzamide
CID 26975903
N-(2,5-dimethoxyphenyl)-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 34051188

Frequently Asked Questions

What is the IUPAC name of N-(4-acetamido-3-chlorophenyl)-4-ethoxy-5-methoxy-2-nitrobenzamide?
The IUPAC name of N-(4-acetamido-3-chlorophenyl)-4-ethoxy-5-methoxy-2-nitrobenzamide (CID 41305442) is N-(4-acetamido-3-chlorophenyl)-4-ethoxy-5-methoxy-2-nitrobenzamide.
What is the SMILES notation for N-(4-acetamido-3-chlorophenyl)-4-ethoxy-5-methoxy-2-nitrobenzamide?
The canonical SMILES for N-(4-acetamido-3-chlorophenyl)-4-ethoxy-5-methoxy-2-nitrobenzamide is CCOc1cc([N+](=O)[O-])c(C(=O)Nc2ccc(NC(C)=O)c(Cl)c2)cc1OC.
What is the InChIKey of N-(4-acetamido-3-chlorophenyl)-4-ethoxy-5-methoxy-2-nitrobenzamide?
The InChIKey is LTHCHBWXTZUZPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O6/c1-4-28-17-9-15(22(25)26)12(8-16(17)27-3)18(24)21-11-5-6-14(13(19)7-11)20-10(2)23/h5-9H,4H2,1-3H3,(H,20,23)(H,21,24).
What are the key properties of N-(4-acetamido-3-chlorophenyl)-4-ethoxy-5-methoxy-2-nitrobenzamide?
N-(4-acetamido-3-chlorophenyl)-4-ethoxy-5-methoxy-2-nitrobenzamide has a molecular weight of 407.81 g/mol, XLogP of 3.87, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetamido-3-chlorophenyl)-4-ethoxy-5-methoxy-2-nitrobenzamide is sourced from PubChem (CID 41305442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).