3-[[2-(3-hexoxyanilino)acetyl]amino]-N-propan-2-ylbenzamide

C24H33N3O3 — CID 54823185

IUPAC3-[[2-(3-hexoxyanilino)acetyl]amino]-N-propan-2-ylbenzamide
SMILESCCCCCCOc1cccc(NCC(=O)Nc2cccc(C(=O)NC(C)C)c2)c1
InChIInChI=1S/C24H33N3O3/c1-4-5-6-7-14-30-22-13-9-11-20(16-22)25-17-23(28)27-21-12-8-10-19(15-21)24(29)26-18(2)3/h8-13,15-16,18,25H,4-7,14,17H2,1-3H3,(H,26,29)(H,27,28)
InChIKeyBBUHSVIDTBZINX-UHFFFAOYSA-N
MW411.55 g/mol
LogP4.83
Rot. Bonds12

About 3-[[2-(3-hexoxyanilino)acetyl]amino]-N-propan-2-ylbenzamide

3-[[2-(3-hexoxyanilino)acetyl]amino]-N-propan-2-ylbenzamide (PubChem CID 54823185) has the molecular formula C24H33N3O3 and a molecular weight of 411.55 g/mol. Its IUPAC name is 3-[[2-(3-hexoxyanilino)acetyl]amino]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name3-[[2-(3-hexoxyanilino)acetyl]amino]-N-propan-2-ylbenzamide
PubChem CID54823185
Molecular FormulaC24H33N3O3
Molecular Weight411.55 g/mol
Exact Mass411.25
IUPAC Name3-[[2-(3-hexoxyanilino)acetyl]amino]-N-propan-2-ylbenzamide
SMILESCCCCCCOc1cccc(NCC(=O)Nc2cccc(C(=O)NC(C)C)c2)c1
InChIInChI=1S/C24H33N3O3/c1-4-5-6-7-14-30-22-13-9-11-20(16-22)25-17-23(28)27-21-12-8-10-19(15-21)24(29)26-18(2)3/h8-13,15-16,18,25H,4-7,14,17H2,1-3H3,(H,26,29)(H,27,28)
InChIKeyBBUHSVIDTBZINX-UHFFFAOYSA-N
XLogP4.83
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 54.83
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-(3-heptoxyanilino)acetyl]amino]-N-methylbenzamide
CID 54829228
2-(3-heptoxyanilino)-N-(3-propan-2-yloxyphenyl)acetamide
CID 54828862
N-[3-[[2-(3-heptoxyanilino)acetyl]amino]phenyl]benzamide
CID 54829298
N-benzyl-3-[[2-(3-heptoxyanilino)-2-oxoethyl]amino]benzamide
CID 54842997
N-(3-acetamidophenyl)-2-(3-heptoxyanilino)acetamide
CID 54829112
3-[[2-(3-butoxyanilino)-2-oxoethyl]amino]-N-tert-butylbenzamide
CID 54844364
N-butyl-3-[[2-oxo-2-[3-(propan-2-ylcarbamoyl)anilino]ethyl]amino]benzamide
CID 54833779
3-[[2-(4-hexoxyanilino)-2-oxoethyl]amino]-N-(1-phenylethyl)benzamide
CID 54842100
N-(3-hexoxyphenyl)-2-(propan-2-ylamino)acetamide
CID 54817631
N-(3-butoxyphenyl)-2-(4-heptoxyanilino)acetamide
CID 54821837
3-[[2-oxo-2-[3-(propanoylamino)anilino]ethyl]amino]-N-propan-2-ylbenzamide
CID 54833731

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3-hexoxyanilino)acetyl]amino]-N-propan-2-ylbenzamide?
The IUPAC name of 3-[[2-(3-hexoxyanilino)acetyl]amino]-N-propan-2-ylbenzamide (CID 54823185) is 3-[[2-(3-hexoxyanilino)acetyl]amino]-N-propan-2-ylbenzamide.
What is the SMILES notation for 3-[[2-(3-hexoxyanilino)acetyl]amino]-N-propan-2-ylbenzamide?
The canonical SMILES for 3-[[2-(3-hexoxyanilino)acetyl]amino]-N-propan-2-ylbenzamide is CCCCCCOc1cccc(NCC(=O)Nc2cccc(C(=O)NC(C)C)c2)c1.
What is the InChIKey of 3-[[2-(3-hexoxyanilino)acetyl]amino]-N-propan-2-ylbenzamide?
The InChIKey is BBUHSVIDTBZINX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O3/c1-4-5-6-7-14-30-22-13-9-11-20(16-22)25-17-23(28)27-21-12-8-10-19(15-21)24(29)26-18(2)3/h8-13,15-16,18,25H,4-7,14,17H2,1-3H3,(H,26,29)(H,27,28).
What are the key properties of 3-[[2-(3-hexoxyanilino)acetyl]amino]-N-propan-2-ylbenzamide?
3-[[2-(3-hexoxyanilino)acetyl]amino]-N-propan-2-ylbenzamide has a molecular weight of 411.55 g/mol, XLogP of 4.83, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3-hexoxyanilino)acetyl]amino]-N-propan-2-ylbenzamide is sourced from PubChem (CID 54823185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).