N-benzyl-3-[[2-[3-(2-ethoxyethoxy)anilino]acetyl]amino]-N-methylbenzamide

C27H31N3O4 — CID 54827428

IUPACN-benzyl-3-[[2-[3-(2-ethoxyethoxy)anilino]acetyl]amino]-N-methylbenzamide
SMILESCCOCCOc1cccc(NCC(=O)Nc2cccc(C(=O)N(C)Cc3ccccc3)c2)c1
InChIInChI=1S/C27H31N3O4/c1-3-33-15-16-34-25-14-8-12-23(18-25)28-19-26(31)29-24-13-7-11-22(17-24)27(32)30(2)20-21-9-5-4-6-10-21/h4-14,17-18,28H,3,15-16,19-20H2,1-2H3,(H,29,31)
InChIKeyLLZPAKFXSDCUEA-UHFFFAOYSA-N
MW461.56 g/mol
LogP4.42
Rot. Bonds12

About N-benzyl-3-[[2-[3-(2-ethoxyethoxy)anilino]acetyl]amino]-N-methylbenzamide

N-benzyl-3-[[2-[3-(2-ethoxyethoxy)anilino]acetyl]amino]-N-methylbenzamide (PubChem CID 54827428) has the molecular formula C27H31N3O4 and a molecular weight of 461.56 g/mol. Its IUPAC name is N-benzyl-3-[[2-[3-(2-ethoxyethoxy)anilino]acetyl]amino]-N-methylbenzamide.

Molecular Properties

Compound NameN-benzyl-3-[[2-[3-(2-ethoxyethoxy)anilino]acetyl]amino]-N-methylbenzamide
PubChem CID54827428
Molecular FormulaC27H31N3O4
Molecular Weight461.56 g/mol
Exact Mass461.23
IUPAC NameN-benzyl-3-[[2-[3-(2-ethoxyethoxy)anilino]acetyl]amino]-N-methylbenzamide
SMILESCCOCCOc1cccc(NCC(=O)Nc2cccc(C(=O)N(C)Cc3ccccc3)c2)c1
InChIInChI=1S/C27H31N3O4/c1-3-33-15-16-34-25-14-8-12-23(18-25)28-19-26(31)29-24-13-7-11-22(17-24)27(32)30(2)20-21-9-5-4-6-10-21/h4-14,17-18,28H,3,15-16,19-20H2,1-2H3,(H,29,31)
InChIKeyLLZPAKFXSDCUEA-UHFFFAOYSA-N
XLogP4.42
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-N-methyl-3-[[2-oxo-2-[3-(2-phenylethoxy)anilino]ethyl]amino]benzamide
CID 54841930
N-benzyl-3-[[2-(3-hexoxyanilino)-2-oxoethyl]amino]-N-methylbenzamide
CID 54841928
2-[3-(2-ethoxyethoxy)anilino]-N-[3-(2-phenylethoxy)phenyl]acetamide
CID 54827361
N-benzyl-3-[[2-[3-(2-ethoxyethoxy)anilino]acetyl]amino]benzamide
CID 54827557
2-[3-(2-ethoxyethoxy)anilino]-N-[3-(2-phenoxyethoxy)phenyl]acetamide
CID 54827581
N-benzyl-3-[[2-(4-butoxyanilino)-2-oxoethyl]amino]-N-methylbenzamide
CID 54842111
3-[[2-(3-acetamidoanilino)acetyl]amino]-N-benzyl-N-methylbenzamide
CID 54831451
3-[[2-(3-benzamidoanilino)-2-oxoethyl]amino]-N-benzyl-N-methylbenzamide
CID 54842144
N-[4-(2-ethoxyethoxy)phenyl]-2-[3-(2-phenoxyethoxy)anilino]acetamide
CID 54825982
N-benzyl-N-methyl-3-[[2-oxo-2-(4-propan-2-yloxyanilino)ethyl]amino]benzamide
CID 54841824
3-[[2-[3-(2-ethoxyethoxy)anilino]acetyl]amino]-N-(2-methoxyethyl)benzamide
CID 54827524
3-[[2-(4-acetamidoanilino)-2-oxoethyl]amino]-N-benzyl-N-methylbenzamide
CID 54841952

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[[2-[3-(2-ethoxyethoxy)anilino]acetyl]amino]-N-methylbenzamide?
The IUPAC name of N-benzyl-3-[[2-[3-(2-ethoxyethoxy)anilino]acetyl]amino]-N-methylbenzamide (CID 54827428) is N-benzyl-3-[[2-[3-(2-ethoxyethoxy)anilino]acetyl]amino]-N-methylbenzamide.
What is the SMILES notation for N-benzyl-3-[[2-[3-(2-ethoxyethoxy)anilino]acetyl]amino]-N-methylbenzamide?
The canonical SMILES for N-benzyl-3-[[2-[3-(2-ethoxyethoxy)anilino]acetyl]amino]-N-methylbenzamide is CCOCCOc1cccc(NCC(=O)Nc2cccc(C(=O)N(C)Cc3ccccc3)c2)c1.
What is the InChIKey of N-benzyl-3-[[2-[3-(2-ethoxyethoxy)anilino]acetyl]amino]-N-methylbenzamide?
The InChIKey is LLZPAKFXSDCUEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O4/c1-3-33-15-16-34-25-14-8-12-23(18-25)28-19-26(31)29-24-13-7-11-22(17-24)27(32)30(2)20-21-9-5-4-6-10-21/h4-14,17-18,28H,3,15-16,19-20H2,1-2H3,(H,29,31).
What are the key properties of N-benzyl-3-[[2-[3-(2-ethoxyethoxy)anilino]acetyl]amino]-N-methylbenzamide?
N-benzyl-3-[[2-[3-(2-ethoxyethoxy)anilino]acetyl]amino]-N-methylbenzamide has a molecular weight of 461.56 g/mol, XLogP of 4.42, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[[2-[3-(2-ethoxyethoxy)anilino]acetyl]amino]-N-methylbenzamide is sourced from PubChem (CID 54827428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).