2-[2-[[1-(2,5-dioctoxyanilino)-1-oxopropan-2-yl]-methylamino]ethyl-methylamino]-N-(2,5-dioctoxyphenyl)propanamide

C54H94N4O6 — CID 132575165

IUPAC2-[2-[[1-(2,5-dioctoxyanilino)-1-oxopropan-2-yl]-methylamino]ethyl-methylamino]-N-(2,5-dioctoxyphenyl)propanamide
SMILESCCCCCCCCOc1ccc(OCCCCCCCC)c(NC(=O)C(C)N(C)CCN(C)C(C)C(=O)Nc2cc(OCCCCCCCC)ccc2OCCCCCCCC)c1
InChIInChI=1S/C54H94N4O6/c1-9-13-17-21-25-29-39-61-47-33-35-51(63-41-31-27-23-19-15-11-3)49(43-47)55-53(59)45(5)57(7)37-38-58(8)46(6)54(60)56-50-44-48(62-40-30-26-22-18-14-10-2)34-36-52(50)64-42-32-28-24-20-16-12-4/h33-36,43-46H,9-32,37-42H2,1-8H3,(H,55,59)(H,56,60)
InChIKeyTUUKAXWWJCEFNS-UHFFFAOYSA-N
MW895.37 g/mol
LogP13.86
Rot. Bonds41

About 2-[2-[[1-(2,5-dioctoxyanilino)-1-oxopropan-2-yl]-methylamino]ethyl-methylamino]-N-(2,5-dioctoxyphenyl)propanamide

2-[2-[[1-(2,5-dioctoxyanilino)-1-oxopropan-2-yl]-methylamino]ethyl-methylamino]-N-(2,5-dioctoxyphenyl)propanamide (PubChem CID 132575165) has the molecular formula C54H94N4O6 and a molecular weight of 895.37 g/mol. Its IUPAC name is 2-[2-[[1-(2,5-dioctoxyanilino)-1-oxopropan-2-yl]-methylamino]ethyl-methylamino]-N-(2,5-dioctoxyphenyl)propanamide.

Molecular Properties

Compound Name2-[2-[[1-(2,5-dioctoxyanilino)-1-oxopropan-2-yl]-methylamino]ethyl-methylamino]-N-(2,5-dioctoxyphenyl)propanamide
PubChem CID132575165
Molecular FormulaC54H94N4O6
Molecular Weight895.37 g/mol
Exact Mass894.72
IUPAC Name2-[2-[[1-(2,5-dioctoxyanilino)-1-oxopropan-2-yl]-methylamino]ethyl-methylamino]-N-(2,5-dioctoxyphenyl)propanamide
SMILESCCCCCCCCOc1ccc(OCCCCCCCC)c(NC(=O)C(C)N(C)CCN(C)C(C)C(=O)Nc2cc(OCCCCCCCC)ccc2OCCCCCCCC)c1
InChIInChI=1S/C54H94N4O6/c1-9-13-17-21-25-29-39-61-47-33-35-51(63-41-31-27-23-19-15-11-3)49(43-47)55-53(59)45(5)57(7)37-38-58(8)46(6)54(60)56-50-44-48(62-40-30-26-22-18-14-10-2)34-36-52(50)64-42-32-28-24-20-16-12-4/h33-36,43-46H,9-32,37-42H2,1-8H3,(H,55,59)(H,56,60)
InChIKeyTUUKAXWWJCEFNS-UHFFFAOYSA-N
XLogP13.86
TPSA101.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds41
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500895.37
LogP ≤ 513.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(2,5-dioctoxyphenyl)-3-hydroxynaphthalene-2-carboxamide
CID 71417500
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CID 46630124
2-[3-(3-chlorophenoxy)propyl-methylamino]-N-(2-ethoxyphenyl)propanamide
CID 60517268
N-(2-butoxy-5-methoxyphenyl)-2-methylsulfanylpropanamide
CID 47328777
N-[1-(2-butoxy-5-methoxyanilino)-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 55675298
N-(2-butoxy-5-methoxyphenyl)-2-(4-fluorophenoxy)propanamide
CID 46437000
2,5-didodecoxybenzoic acid
CID 168826367
N-(2,5-diethoxyphenyl)-2-methoxypropanamide
CID 47301395
N-(5-amino-2-fluorophenyl)-2-[butyl(methyl)amino]propanamide
CID 18069901
[4-hexoxy-2-(3-methylbutanoyloxy)phenyl] 3-methylbutanoate
CID 142724577
1-butyl-3-(2,5-diethoxyphenyl)urea
CID 115569945
N-[2-(difluoromethoxy)phenyl]-2-[methyl(3-phenoxypropyl)amino]propanamide
CID 46444363

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[1-(2,5-dioctoxyanilino)-1-oxopropan-2-yl]-methylamino]ethyl-methylamino]-N-(2,5-dioctoxyphenyl)propanamide?
The IUPAC name of 2-[2-[[1-(2,5-dioctoxyanilino)-1-oxopropan-2-yl]-methylamino]ethyl-methylamino]-N-(2,5-dioctoxyphenyl)propanamide (CID 132575165) is 2-[2-[[1-(2,5-dioctoxyanilino)-1-oxopropan-2-yl]-methylamino]ethyl-methylamino]-N-(2,5-dioctoxyphenyl)propanamide.
What is the SMILES notation for 2-[2-[[1-(2,5-dioctoxyanilino)-1-oxopropan-2-yl]-methylamino]ethyl-methylamino]-N-(2,5-dioctoxyphenyl)propanamide?
The canonical SMILES for 2-[2-[[1-(2,5-dioctoxyanilino)-1-oxopropan-2-yl]-methylamino]ethyl-methylamino]-N-(2,5-dioctoxyphenyl)propanamide is CCCCCCCCOc1ccc(OCCCCCCCC)c(NC(=O)C(C)N(C)CCN(C)C(C)C(=O)Nc2cc(OCCCCCCCC)ccc2OCCCCCCCC)c1.
What is the InChIKey of 2-[2-[[1-(2,5-dioctoxyanilino)-1-oxopropan-2-yl]-methylamino]ethyl-methylamino]-N-(2,5-dioctoxyphenyl)propanamide?
The InChIKey is TUUKAXWWJCEFNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H94N4O6/c1-9-13-17-21-25-29-39-61-47-33-35-51(63-41-31-27-23-19-15-11-3)49(43-47)55-53(59)45(5)57(7)37-38-58(8)46(6)54(60)56-50-44-48(62-40-30-26-22-18-14-10-2)34-36-52(50)64-42-32-28-24-20-16-12-4/h33-36,43-46H,9-32,37-42H2,1-8H3,(H,55,59)(H,56,60).
What are the key properties of 2-[2-[[1-(2,5-dioctoxyanilino)-1-oxopropan-2-yl]-methylamino]ethyl-methylamino]-N-(2,5-dioctoxyphenyl)propanamide?
2-[2-[[1-(2,5-dioctoxyanilino)-1-oxopropan-2-yl]-methylamino]ethyl-methylamino]-N-(2,5-dioctoxyphenyl)propanamide has a molecular weight of 895.37 g/mol, XLogP of 13.86, 41 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[1-(2,5-dioctoxyanilino)-1-oxopropan-2-yl]-methylamino]ethyl-methylamino]-N-(2,5-dioctoxyphenyl)propanamide is sourced from PubChem (CID 132575165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).