2-[(4-ethoxy-3-methoxyphenyl)methyl-ethylamino]-N-(4-methyl-2-nitrophenyl)acetamide

C21H27N3O5 — CID 16962761

IUPAC2-[(4-ethoxy-3-methoxyphenyl)methyl-ethylamino]-N-(4-methyl-2-nitrophenyl)acetamide
SMILESCCOc1ccc(CN(CC)CC(=O)Nc2ccc(C)cc2[N+](=O)[O-])cc1OC
InChIInChI=1S/C21H27N3O5/c1-5-23(13-16-8-10-19(29-6-2)20(12-16)28-4)14-21(25)22-17-9-7-15(3)11-18(17)24(26)27/h7-12H,5-6,13-14H2,1-4H3,(H,22,25)
InChIKeyYLWJFQWVPJINAZ-UHFFFAOYSA-N
MW401.46 g/mol
LogP3.77
Rot. Bonds10

About 2-[(4-ethoxy-3-methoxyphenyl)methyl-ethylamino]-N-(4-methyl-2-nitrophenyl)acetamide

2-[(4-ethoxy-3-methoxyphenyl)methyl-ethylamino]-N-(4-methyl-2-nitrophenyl)acetamide (PubChem CID 16962761) has the molecular formula C21H27N3O5 and a molecular weight of 401.46 g/mol. Its IUPAC name is 2-[(4-ethoxy-3-methoxyphenyl)methyl-ethylamino]-N-(4-methyl-2-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[(4-ethoxy-3-methoxyphenyl)methyl-ethylamino]-N-(4-methyl-2-nitrophenyl)acetamide
PubChem CID16962761
Molecular FormulaC21H27N3O5
Molecular Weight401.46 g/mol
Exact Mass401.20
IUPAC Name2-[(4-ethoxy-3-methoxyphenyl)methyl-ethylamino]-N-(4-methyl-2-nitrophenyl)acetamide
SMILESCCOc1ccc(CN(CC)CC(=O)Nc2ccc(C)cc2[N+](=O)[O-])cc1OC
InChIInChI=1S/C21H27N3O5/c1-5-23(13-16-8-10-19(29-6-2)20(12-16)28-4)14-21(25)22-17-9-7-15(3)11-18(17)24(26)27/h7-12H,5-6,13-14H2,1-4H3,(H,22,25)
InChIKeyYLWJFQWVPJINAZ-UHFFFAOYSA-N
XLogP3.77
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 53.77
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

N-(2-chloro-4-methylphenyl)-2-[(4-ethoxy-3-methoxyphenyl)methyl-ethylamino]acetamide
CID 18151896
2-[[2-[(4-ethoxy-3-methoxyphenyl)methyl-ethylamino]acetyl]amino]-N-(2-methoxy-5-methylphenyl)acetamide
CID 16620475
N-(2,3-dimethylphenyl)-2-[(4-ethoxy-3-methoxyphenyl)methyl-ethylamino]acetamide
CID 18151887
N-(5-chloro-2,4-dimethoxyphenyl)-2-[(4-ethoxy-3-methoxyphenyl)methyl-ethylamino]acetamide
CID 18229693
2-[(4-ethoxy-3-methoxyphenyl)methyl-ethylamino]-N-(2-methylsulfanylphenyl)acetamide
CID 18151902
N-(4-chloro-3-nitrophenyl)-2-[(3,4-dimethoxyphenyl)methyl-ethylamino]acetamide
CID 55446668
ethyl 4-[[2-[(4-ethoxy-3-methoxyphenyl)methyl-ethylamino]acetyl]amino]benzoate
CID 16608706
N-(2-bromo-4-methylphenyl)-2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]acetamide
CID 2698320
N-(2,6-dichloro-3-methylphenyl)-2-[(4-ethoxy-3-methoxyphenyl)methyl-ethylamino]acetamide
CID 16620409
N-cyclopropyl-2-[(4-ethoxy-3-methoxyphenyl)methyl-ethylamino]acetamide
CID 31691063
N-(1,3-benzodioxol-5-yl)-2-[(4-ethoxy-3-methoxyphenyl)methyl-ethylamino]acetamide
CID 16620402
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl]-[(4-ethoxy-3-methoxyphenyl)methyl]-methylazanium
CID 8798663

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethoxy-3-methoxyphenyl)methyl-ethylamino]-N-(4-methyl-2-nitrophenyl)acetamide?
The IUPAC name of 2-[(4-ethoxy-3-methoxyphenyl)methyl-ethylamino]-N-(4-methyl-2-nitrophenyl)acetamide (CID 16962761) is 2-[(4-ethoxy-3-methoxyphenyl)methyl-ethylamino]-N-(4-methyl-2-nitrophenyl)acetamide.
What is the SMILES notation for 2-[(4-ethoxy-3-methoxyphenyl)methyl-ethylamino]-N-(4-methyl-2-nitrophenyl)acetamide?
The canonical SMILES for 2-[(4-ethoxy-3-methoxyphenyl)methyl-ethylamino]-N-(4-methyl-2-nitrophenyl)acetamide is CCOc1ccc(CN(CC)CC(=O)Nc2ccc(C)cc2[N+](=O)[O-])cc1OC.
What is the InChIKey of 2-[(4-ethoxy-3-methoxyphenyl)methyl-ethylamino]-N-(4-methyl-2-nitrophenyl)acetamide?
The InChIKey is YLWJFQWVPJINAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O5/c1-5-23(13-16-8-10-19(29-6-2)20(12-16)28-4)14-21(25)22-17-9-7-15(3)11-18(17)24(26)27/h7-12H,5-6,13-14H2,1-4H3,(H,22,25).
What are the key properties of 2-[(4-ethoxy-3-methoxyphenyl)methyl-ethylamino]-N-(4-methyl-2-nitrophenyl)acetamide?
2-[(4-ethoxy-3-methoxyphenyl)methyl-ethylamino]-N-(4-methyl-2-nitrophenyl)acetamide has a molecular weight of 401.46 g/mol, XLogP of 3.77, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethoxy-3-methoxyphenyl)methyl-ethylamino]-N-(4-methyl-2-nitrophenyl)acetamide is sourced from PubChem (CID 16962761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).