4-ethoxy-N-[4-[ethyl(propan-2-yl)amino]phenyl]-5-methoxy-2-nitrobenzamide

C21H27N3O5 — CID 25392093

IUPAC4-ethoxy-N-[4-[ethyl(propan-2-yl)amino]phenyl]-5-methoxy-2-nitrobenzamide
SMILESCCOc1cc([N+](=O)[O-])c(C(=O)Nc2ccc(N(CC)C(C)C)cc2)cc1OC
InChIInChI=1S/C21H27N3O5/c1-6-23(14(3)4)16-10-8-15(9-11-16)22-21(25)17-12-19(28-5)20(29-7-2)13-18(17)24(26)27/h8-14H,6-7H2,1-5H3,(H,22,25)
InChIKeyTXPHAGHYFUZDNS-UHFFFAOYSA-N
MW401.46 g/mol
LogP4.49
Rot. Bonds9

About 4-ethoxy-N-[4-[ethyl(propan-2-yl)amino]phenyl]-5-methoxy-2-nitrobenzamide

4-ethoxy-N-[4-[ethyl(propan-2-yl)amino]phenyl]-5-methoxy-2-nitrobenzamide (PubChem CID 25392093) has the molecular formula C21H27N3O5 and a molecular weight of 401.46 g/mol. Its IUPAC name is 4-ethoxy-N-[4-[ethyl(propan-2-yl)amino]phenyl]-5-methoxy-2-nitrobenzamide.

Molecular Properties

Compound Name4-ethoxy-N-[4-[ethyl(propan-2-yl)amino]phenyl]-5-methoxy-2-nitrobenzamide
PubChem CID25392093
Molecular FormulaC21H27N3O5
Molecular Weight401.46 g/mol
Exact Mass401.20
IUPAC Name4-ethoxy-N-[4-[ethyl(propan-2-yl)amino]phenyl]-5-methoxy-2-nitrobenzamide
SMILESCCOc1cc([N+](=O)[O-])c(C(=O)Nc2ccc(N(CC)C(C)C)cc2)cc1OC
InChIInChI=1S/C21H27N3O5/c1-6-23(14(3)4)16-10-8-15(9-11-16)22-21(25)17-12-19(28-5)20(29-7-2)13-18(17)24(26)27/h8-14H,6-7H2,1-5H3,(H,22,25)
InChIKeyTXPHAGHYFUZDNS-UHFFFAOYSA-N
XLogP4.49
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 54.49
H-Bond Donors ≤ 51
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

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-(3,4-dichlorophenyl)-4-ethoxy-5-methoxy-2-nitrobenzamide
CID 26719659
N-[4-(2-amino-2-oxoethoxy)phenyl]-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 55566481
N-[6-(dimethylamino)-3-pyridinyl]-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 30295546
5-methoxy-4-(2-methoxyethoxy)-N-[4-[methyl(propan-2-yl)sulfamoyl]phenyl]-2-nitrobenzamide
CID 55466784
N-(3-acetamido-4-methylphenyl)-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 55746807
N-(4-acetamido-3-chlorophenyl)-4-ethoxy-5-methoxy-2-nitrobenzamide
CID 41305442
5-ethoxy-4-methoxy-N-(3-methylsulfonylphenyl)-2-nitrobenzamide
CID 26975903
4-ethoxy-5-methoxy-2-nitro-N-(4-pyrazol-1-ylphenyl)benzamide
CID 31907819
N-(4-bromophenyl)-4,5-dimethoxy-2-nitrobenzamide
CID 1350567
N-(2,5-dimethoxyphenyl)-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 34051188

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-[4-[ethyl(propan-2-yl)amino]phenyl]-5-methoxy-2-nitrobenzamide?
The IUPAC name of 4-ethoxy-N-[4-[ethyl(propan-2-yl)amino]phenyl]-5-methoxy-2-nitrobenzamide (CID 25392093) is 4-ethoxy-N-[4-[ethyl(propan-2-yl)amino]phenyl]-5-methoxy-2-nitrobenzamide.
What is the SMILES notation for 4-ethoxy-N-[4-[ethyl(propan-2-yl)amino]phenyl]-5-methoxy-2-nitrobenzamide?
The canonical SMILES for 4-ethoxy-N-[4-[ethyl(propan-2-yl)amino]phenyl]-5-methoxy-2-nitrobenzamide is CCOc1cc([N+](=O)[O-])c(C(=O)Nc2ccc(N(CC)C(C)C)cc2)cc1OC.
What is the InChIKey of 4-ethoxy-N-[4-[ethyl(propan-2-yl)amino]phenyl]-5-methoxy-2-nitrobenzamide?
The InChIKey is TXPHAGHYFUZDNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O5/c1-6-23(14(3)4)16-10-8-15(9-11-16)22-21(25)17-12-19(28-5)20(29-7-2)13-18(17)24(26)27/h8-14H,6-7H2,1-5H3,(H,22,25).
What are the key properties of 4-ethoxy-N-[4-[ethyl(propan-2-yl)amino]phenyl]-5-methoxy-2-nitrobenzamide?
4-ethoxy-N-[4-[ethyl(propan-2-yl)amino]phenyl]-5-methoxy-2-nitrobenzamide has a molecular weight of 401.46 g/mol, XLogP of 4.49, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-[4-[ethyl(propan-2-yl)amino]phenyl]-5-methoxy-2-nitrobenzamide is sourced from PubChem (CID 25392093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).