N-[(3,4-dichlorophenyl)methyl]-5-methoxy-4-(2-methoxyethoxy)-N-methyl-2-nitrobenzamide

C19H20Cl2N2O6 — CID 24563230

IUPACN-[(3,4-dichlorophenyl)methyl]-5-methoxy-4-(2-methoxyethoxy)-N-methyl-2-nitrobenzamide
SMILESCOCCOc1cc([N+](=O)[O-])c(C(=O)N(C)Cc2ccc(Cl)c(Cl)c2)cc1OC
InChIInChI=1S/C19H20Cl2N2O6/c1-22(11-12-4-5-14(20)15(21)8-12)19(24)13-9-17(28-3)18(29-7-6-27-2)10-16(13)23(25)26/h4-5,8-10H,6-7,11H2,1-3H3
InChIKeyCJRLIGLNWNDAEA-UHFFFAOYSA-N
MW443.28 g/mol
LogP4.21
Rot. Bonds9

About N-[(3,4-dichlorophenyl)methyl]-5-methoxy-4-(2-methoxyethoxy)-N-methyl-2-nitrobenzamide

N-[(3,4-dichlorophenyl)methyl]-5-methoxy-4-(2-methoxyethoxy)-N-methyl-2-nitrobenzamide (PubChem CID 24563230) has the molecular formula C19H20Cl2N2O6 and a molecular weight of 443.28 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)methyl]-5-methoxy-4-(2-methoxyethoxy)-N-methyl-2-nitrobenzamide.

Molecular Properties

Compound NameN-[(3,4-dichlorophenyl)methyl]-5-methoxy-4-(2-methoxyethoxy)-N-methyl-2-nitrobenzamide
PubChem CID24563230
Molecular FormulaC19H20Cl2N2O6
Molecular Weight443.28 g/mol
Exact Mass442.07
IUPAC NameN-[(3,4-dichlorophenyl)methyl]-5-methoxy-4-(2-methoxyethoxy)-N-methyl-2-nitrobenzamide
SMILESCOCCOc1cc([N+](=O)[O-])c(C(=O)N(C)Cc2ccc(Cl)c(Cl)c2)cc1OC
InChIInChI=1S/C19H20Cl2N2O6/c1-22(11-12-4-5-14(20)15(21)8-12)19(24)13-9-17(28-3)18(29-7-6-27-2)10-16(13)23(25)26/h4-5,8-10H,6-7,11H2,1-3H3
InChIKeyCJRLIGLNWNDAEA-UHFFFAOYSA-N
XLogP4.21
TPSA91.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.28
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-methoxy-4-(2-methoxyethoxy)-N-[(3-methoxyphenyl)methyl]-N-methyl-2-nitrobenzamide
CID 24563219
N-[(2-chlorophenyl)methyl]-4-ethoxy-5-methoxy-N-methyl-2-nitrobenzamide
CID 35538420
N-[[6-(dimethylamino)-3-pyridinyl]methyl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide
CID 55621197
N-[(1-benzylpyrazol-4-yl)methyl]-4,5-dimethoxy-N-methyl-2-nitrobenzamide
CID 31673836
1-[5-methoxy-4-(2-methoxyethoxy)-2-nitrophenyl]ethanone
CID 10539898
5-methoxy-4-(2-methoxyethoxy)-N-[(6-methoxy-3-pyridinyl)methyl]-2-nitrobenzamide
CID 24613247
N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2-nitrobenzamide
CID 18111557
5-ethoxy-4-methoxy-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-2-nitrobenzamide
CID 51212673
N-[1-(3,4-difluorophenyl)ethyl]-5-methoxy-4-(2-methoxyethoxy)-N-methyl-2-nitrobenzamide
CID 55509928
N-(2-hydroxyethyl)-4,5-dimethoxy-N-methyl-2-nitrobenzamide
CID 60652597
2-[(4,5-dimethoxy-2-nitrobenzoyl)-methylamino]acetic acid
CID 43234989
5-methoxy-4-(2-methoxyethoxy)-N-(3-methoxypropyl)-2-nitrobenzamide
CID 24563160

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dichlorophenyl)methyl]-5-methoxy-4-(2-methoxyethoxy)-N-methyl-2-nitrobenzamide?
The IUPAC name of N-[(3,4-dichlorophenyl)methyl]-5-methoxy-4-(2-methoxyethoxy)-N-methyl-2-nitrobenzamide (CID 24563230) is N-[(3,4-dichlorophenyl)methyl]-5-methoxy-4-(2-methoxyethoxy)-N-methyl-2-nitrobenzamide.
What is the SMILES notation for N-[(3,4-dichlorophenyl)methyl]-5-methoxy-4-(2-methoxyethoxy)-N-methyl-2-nitrobenzamide?
The canonical SMILES for N-[(3,4-dichlorophenyl)methyl]-5-methoxy-4-(2-methoxyethoxy)-N-methyl-2-nitrobenzamide is COCCOc1cc([N+](=O)[O-])c(C(=O)N(C)Cc2ccc(Cl)c(Cl)c2)cc1OC.
What is the InChIKey of N-[(3,4-dichlorophenyl)methyl]-5-methoxy-4-(2-methoxyethoxy)-N-methyl-2-nitrobenzamide?
The InChIKey is CJRLIGLNWNDAEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2N2O6/c1-22(11-12-4-5-14(20)15(21)8-12)19(24)13-9-17(28-3)18(29-7-6-27-2)10-16(13)23(25)26/h4-5,8-10H,6-7,11H2,1-3H3.
What are the key properties of N-[(3,4-dichlorophenyl)methyl]-5-methoxy-4-(2-methoxyethoxy)-N-methyl-2-nitrobenzamide?
N-[(3,4-dichlorophenyl)methyl]-5-methoxy-4-(2-methoxyethoxy)-N-methyl-2-nitrobenzamide has a molecular weight of 443.28 g/mol, XLogP of 4.21, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dichlorophenyl)methyl]-5-methoxy-4-(2-methoxyethoxy)-N-methyl-2-nitrobenzamide is sourced from PubChem (CID 24563230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).