N-benzyl-3-[[2-(4-butoxyanilino)-2-oxoethyl]amino]-N-methylbenzamide

C27H31N3O3 — CID 54842111

IUPACN-benzyl-3-[[2-(4-butoxyanilino)-2-oxoethyl]amino]-N-methylbenzamide
SMILESCCCCOc1ccc(NC(=O)CNc2cccc(C(=O)N(C)Cc3ccccc3)c2)cc1
InChIInChI=1S/C27H31N3O3/c1-3-4-17-33-25-15-13-23(14-16-25)29-26(31)19-28-24-12-8-11-22(18-24)27(32)30(2)20-21-9-6-5-7-10-21/h5-16,18,28H,3-4,17,19-20H2,1-2H3,(H,29,31)
InChIKeyPVIYXIMZPGUMAF-UHFFFAOYSA-N
MW445.56 g/mol
LogP5.19
Rot. Bonds11

About N-benzyl-3-[[2-(4-butoxyanilino)-2-oxoethyl]amino]-N-methylbenzamide

N-benzyl-3-[[2-(4-butoxyanilino)-2-oxoethyl]amino]-N-methylbenzamide (PubChem CID 54842111) has the molecular formula C27H31N3O3 and a molecular weight of 445.56 g/mol. Its IUPAC name is N-benzyl-3-[[2-(4-butoxyanilino)-2-oxoethyl]amino]-N-methylbenzamide.

Molecular Properties

Compound NameN-benzyl-3-[[2-(4-butoxyanilino)-2-oxoethyl]amino]-N-methylbenzamide
PubChem CID54842111
Molecular FormulaC27H31N3O3
Molecular Weight445.56 g/mol
Exact Mass445.24
IUPAC NameN-benzyl-3-[[2-(4-butoxyanilino)-2-oxoethyl]amino]-N-methylbenzamide
SMILESCCCCOc1ccc(NC(=O)CNc2cccc(C(=O)N(C)Cc3ccccc3)c2)cc1
InChIInChI=1S/C27H31N3O3/c1-3-4-17-33-25-15-13-23(14-16-25)29-26(31)19-28-24-12-8-11-22(18-24)27(32)30(2)20-21-9-6-5-7-10-21/h5-16,18,28H,3-4,17,19-20H2,1-2H3,(H,29,31)
InChIKeyPVIYXIMZPGUMAF-UHFFFAOYSA-N
XLogP5.19
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.56
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-3-[[2-(3-hexoxyanilino)-2-oxoethyl]amino]-N-methylbenzamide
CID 54841928
3-[[2-(4-acetamidoanilino)-2-oxoethyl]amino]-N-benzyl-N-methylbenzamide
CID 54841952
N-benzyl-N-methyl-3-[[2-oxo-2-(4-propan-2-yloxyanilino)ethyl]amino]benzamide
CID 54841824
N-benzyl-N-methyl-3-[[2-oxo-2-[3-(2-phenylethoxy)anilino]ethyl]amino]benzamide
CID 54841930
N-benzyl-3-[[2-[3-(hexanoylamino)anilino]acetyl]amino]-N-methylbenzamide
CID 54841033
N-benzyl-3-[[2-[3-(2-ethoxyethoxy)anilino]acetyl]amino]-N-methylbenzamide
CID 54827428
methyl 4-[[2-[3-[benzyl(methyl)carbamoyl]anilino]acetyl]amino]benzoate
CID 54842086
N-benzyl-3-[[2-(butylamino)-2-oxoethyl]amino]-N-methylbenzamide
CID 54842110
N,N-dimethyl-3-[[2-oxo-2-(4-propoxyanilino)ethyl]amino]benzamide
CID 54840721
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-benzyl-3-[[2-[4-(tert-butylcarbamoyl)anilino]-2-oxoethyl]amino]-N-methylbenzamide
CID 54842043

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[[2-(4-butoxyanilino)-2-oxoethyl]amino]-N-methylbenzamide?
The IUPAC name of N-benzyl-3-[[2-(4-butoxyanilino)-2-oxoethyl]amino]-N-methylbenzamide (CID 54842111) is N-benzyl-3-[[2-(4-butoxyanilino)-2-oxoethyl]amino]-N-methylbenzamide.
What is the SMILES notation for N-benzyl-3-[[2-(4-butoxyanilino)-2-oxoethyl]amino]-N-methylbenzamide?
The canonical SMILES for N-benzyl-3-[[2-(4-butoxyanilino)-2-oxoethyl]amino]-N-methylbenzamide is CCCCOc1ccc(NC(=O)CNc2cccc(C(=O)N(C)Cc3ccccc3)c2)cc1.
What is the InChIKey of N-benzyl-3-[[2-(4-butoxyanilino)-2-oxoethyl]amino]-N-methylbenzamide?
The InChIKey is PVIYXIMZPGUMAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O3/c1-3-4-17-33-25-15-13-23(14-16-25)29-26(31)19-28-24-12-8-11-22(18-24)27(32)30(2)20-21-9-6-5-7-10-21/h5-16,18,28H,3-4,17,19-20H2,1-2H3,(H,29,31).
What are the key properties of N-benzyl-3-[[2-(4-butoxyanilino)-2-oxoethyl]amino]-N-methylbenzamide?
N-benzyl-3-[[2-(4-butoxyanilino)-2-oxoethyl]amino]-N-methylbenzamide has a molecular weight of 445.56 g/mol, XLogP of 5.19, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[[2-(4-butoxyanilino)-2-oxoethyl]amino]-N-methylbenzamide is sourced from PubChem (CID 54842111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).