3-[[2-(4-hexoxyanilino)-2-oxoethyl]amino]-N-(1-phenylethyl)benzamide

C29H35N3O3 — CID 54842100

IUPAC3-[[2-(4-hexoxyanilino)-2-oxoethyl]amino]-N-(1-phenylethyl)benzamide
SMILESCCCCCCOc1ccc(NC(=O)CNc2cccc(C(=O)NC(C)c3ccccc3)c2)cc1
InChIInChI=1S/C29H35N3O3/c1-3-4-5-9-19-35-27-17-15-25(16-18-27)32-28(33)21-30-26-14-10-13-24(20-26)29(34)31-22(2)23-11-7-6-8-12-23/h6-8,10-18,20,22,30H,3-5,9,19,21H2,1-2H3,(H,31,34)(H,32,33)
InChIKeyFKPXJWQJJLPNIY-UHFFFAOYSA-N
MW473.62 g/mol
LogP6.19
Rot. Bonds13

About 3-[[2-(4-hexoxyanilino)-2-oxoethyl]amino]-N-(1-phenylethyl)benzamide

3-[[2-(4-hexoxyanilino)-2-oxoethyl]amino]-N-(1-phenylethyl)benzamide (PubChem CID 54842100) has the molecular formula C29H35N3O3 and a molecular weight of 473.62 g/mol. Its IUPAC name is 3-[[2-(4-hexoxyanilino)-2-oxoethyl]amino]-N-(1-phenylethyl)benzamide.

Molecular Properties

Compound Name3-[[2-(4-hexoxyanilino)-2-oxoethyl]amino]-N-(1-phenylethyl)benzamide
PubChem CID54842100
Molecular FormulaC29H35N3O3
Molecular Weight473.62 g/mol
Exact Mass473.27
IUPAC Name3-[[2-(4-hexoxyanilino)-2-oxoethyl]amino]-N-(1-phenylethyl)benzamide
SMILESCCCCCCOc1ccc(NC(=O)CNc2cccc(C(=O)NC(C)c3ccccc3)c2)cc1
InChIInChI=1S/C29H35N3O3/c1-3-4-5-9-19-35-27-17-15-25(16-18-27)32-28(33)21-30-26-14-10-13-24(20-26)29(34)31-22(2)23-11-7-6-8-12-23/h6-8,10-18,20,22,30H,3-5,9,19,21H2,1-2H3,(H,31,34)(H,32,33)
InChIKeyFKPXJWQJJLPNIY-UHFFFAOYSA-N
XLogP6.19
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.62
LogP ≤ 56.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-(4-hexoxyanilino)-2-oxoethyl]amino]-N-propan-2-ylbenzamide
CID 54833379
3-[[2-(4-ethoxyanilino)-2-oxoethyl]amino]-N-(1-phenylethyl)benzamide
CID 54842146
4-[[2-[3-(2-phenoxyethoxy)anilino]acetyl]amino]-N-(1-phenylethyl)benzamide
CID 54825206
N-[3-[[2-(4-hexoxyanilino)-2-oxoethyl]amino]phenyl]benzamide
CID 54839241
3-[[2-(3-hexoxyanilino)acetyl]amino]-N-propan-2-ylbenzamide
CID 54823185
3-[[2-(4-heptoxyanilino)-2-oxoethyl]amino]benzamide
CID 54842615
N-(4-heptoxyphenyl)-2-(1-phenylethylamino)acetamide
CID 54815004
2-(4-butoxyanilino)-N-(1-phenylethyl)acetamide
CID 54820323
N-ethyl-3-[[2-oxo-2-[3-(1-phenylethylcarbamoyl)anilino]ethyl]amino]benzamide
CID 54837990
N-(1-phenylethyl)-3-(tetradecanoylamino)benzamide
CID 54791898
3-[[2-[3-(1-phenylethylcarbamoyl)anilino]acetyl]amino]benzamide
CID 54842211
4-[[2-(4-hexoxyanilino)acetyl]amino]-N-propan-2-ylbenzamide
CID 54820861

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-hexoxyanilino)-2-oxoethyl]amino]-N-(1-phenylethyl)benzamide?
The IUPAC name of 3-[[2-(4-hexoxyanilino)-2-oxoethyl]amino]-N-(1-phenylethyl)benzamide (CID 54842100) is 3-[[2-(4-hexoxyanilino)-2-oxoethyl]amino]-N-(1-phenylethyl)benzamide.
What is the SMILES notation for 3-[[2-(4-hexoxyanilino)-2-oxoethyl]amino]-N-(1-phenylethyl)benzamide?
The canonical SMILES for 3-[[2-(4-hexoxyanilino)-2-oxoethyl]amino]-N-(1-phenylethyl)benzamide is CCCCCCOc1ccc(NC(=O)CNc2cccc(C(=O)NC(C)c3ccccc3)c2)cc1.
What is the InChIKey of 3-[[2-(4-hexoxyanilino)-2-oxoethyl]amino]-N-(1-phenylethyl)benzamide?
The InChIKey is FKPXJWQJJLPNIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O3/c1-3-4-5-9-19-35-27-17-15-25(16-18-27)32-28(33)21-30-26-14-10-13-24(20-26)29(34)31-22(2)23-11-7-6-8-12-23/h6-8,10-18,20,22,30H,3-5,9,19,21H2,1-2H3,(H,31,34)(H,32,33).
What are the key properties of 3-[[2-(4-hexoxyanilino)-2-oxoethyl]amino]-N-(1-phenylethyl)benzamide?
3-[[2-(4-hexoxyanilino)-2-oxoethyl]amino]-N-(1-phenylethyl)benzamide has a molecular weight of 473.62 g/mol, XLogP of 6.19, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-hexoxyanilino)-2-oxoethyl]amino]-N-(1-phenylethyl)benzamide is sourced from PubChem (CID 54842100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).