dodecyl 3-oxo-2-pyridin-2-yl-3-[2,4,6-tri(propan-2-yl)anilino]propanoate

C35H54N2O3 — CID 10721395

IUPACdodecyl 3-oxo-2-pyridin-2-yl-3-[2,4,6-tri(propan-2-yl)anilino]propanoate
SMILESCCCCCCCCCCCCOC(=O)C(C(=O)Nc1c(C(C)C)cc(C(C)C)cc1C(C)C)c1ccccn1
InChIInChI=1S/C35H54N2O3/c1-8-9-10-11-12-13-14-15-16-19-22-40-35(39)32(31-20-17-18-21-36-31)34(38)37-33-29(26(4)5)23-28(25(2)3)24-30(33)27(6)7/h17-18,20-21,23-27,32H,8-16,19,22H2,1-7H3,(H,37,38)
InChIKeyRASQSGBKORIMHQ-UHFFFAOYSA-N
MW550.83 g/mol
LogP9.64
Rot. Bonds18

About dodecyl 3-oxo-2-pyridin-2-yl-3-[2,4,6-tri(propan-2-yl)anilino]propanoate

dodecyl 3-oxo-2-pyridin-2-yl-3-[2,4,6-tri(propan-2-yl)anilino]propanoate (PubChem CID 10721395) has the molecular formula C35H54N2O3 and a molecular weight of 550.83 g/mol. Its IUPAC name is dodecyl 3-oxo-2-pyridin-2-yl-3-[2,4,6-tri(propan-2-yl)anilino]propanoate.

Molecular Properties

Compound Namedodecyl 3-oxo-2-pyridin-2-yl-3-[2,4,6-tri(propan-2-yl)anilino]propanoate
PubChem CID10721395
Molecular FormulaC35H54N2O3
Molecular Weight550.83 g/mol
Exact Mass550.41
IUPAC Namedodecyl 3-oxo-2-pyridin-2-yl-3-[2,4,6-tri(propan-2-yl)anilino]propanoate
SMILESCCCCCCCCCCCCOC(=O)C(C(=O)Nc1c(C(C)C)cc(C(C)C)cc1C(C)C)c1ccccn1
InChIInChI=1S/C35H54N2O3/c1-8-9-10-11-12-13-14-15-16-19-22-40-35(39)32(31-20-17-18-21-36-31)34(38)37-33-29(26(4)5)23-28(25(2)3)24-30(33)27(6)7/h17-18,20-21,23-27,32H,8-16,19,22H2,1-7H3,(H,37,38)
InChIKeyRASQSGBKORIMHQ-UHFFFAOYSA-N
XLogP9.64
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.83
LogP ≤ 59.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze dodecyl 3-oxo-2-pyridin-2-yl-3-[2,4,6-tri(propan-2-yl)anilino]propanoate with MolForge

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Launch Full Analysis

Related Compounds

Ethyl 2-benzyl-3-oxo-3-[(pyridin-3-ylmethyl)amino]propanoate
CID 22331237
N-(2,6-Diisopropyl-phenyl)-2-pyridin-2-yl-malonamic acid dodecyl ester
CID 9827621
Benzeneacetamide, alpha-((acetyloxy)methyl)-N-(2-pyridinylmethyl)-, monohydrochloride
CID 215784
Benzeneacetamide, alpha-((acetyloxy)methyl)-N-(4-pyridinylmethyl)-, monohydrochloride
CID 215785
Ethyl 3-anilino-2-phenyl-3-(2-pyridyl)propanoate
CID 2803853
ethyl 3-(4-oxo-2-pyridin-3-yl-1H-quinolin-6-yl)propanoate
CID 53324739
Acetyltropic acid 2-pyridylmethylamide
CID 191437
Acetyltropic acid 4-pyridylmethylamide
CID 191438
Acyl tropicamide
CID 134990164
Ethyl 2-methyl-2-(3-pyridin-2-ylphenyl)propanoate
CID 162399219
Ethyl alpha-phenylpyridylacetate
CID 10752615
N-(2,6-Diisopropyl-phenyl)-malonamic acid phenyl-pyridin-2-yl-methyl ester
CID 44375936

Frequently Asked Questions

What is the IUPAC name of dodecyl 3-oxo-2-pyridin-2-yl-3-[2,4,6-tri(propan-2-yl)anilino]propanoate?
The IUPAC name of dodecyl 3-oxo-2-pyridin-2-yl-3-[2,4,6-tri(propan-2-yl)anilino]propanoate (CID 10721395) is dodecyl 3-oxo-2-pyridin-2-yl-3-[2,4,6-tri(propan-2-yl)anilino]propanoate.
What is the SMILES notation for dodecyl 3-oxo-2-pyridin-2-yl-3-[2,4,6-tri(propan-2-yl)anilino]propanoate?
The canonical SMILES for dodecyl 3-oxo-2-pyridin-2-yl-3-[2,4,6-tri(propan-2-yl)anilino]propanoate is CCCCCCCCCCCCOC(=O)C(C(=O)Nc1c(C(C)C)cc(C(C)C)cc1C(C)C)c1ccccn1.
What is the InChIKey of dodecyl 3-oxo-2-pyridin-2-yl-3-[2,4,6-tri(propan-2-yl)anilino]propanoate?
The InChIKey is RASQSGBKORIMHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H54N2O3/c1-8-9-10-11-12-13-14-15-16-19-22-40-35(39)32(31-20-17-18-21-36-31)34(38)37-33-29(26(4)5)23-28(25(2)3)24-30(33)27(6)7/h17-18,20-21,23-27,32H,8-16,19,22H2,1-7H3,(H,37,38).
What are the key properties of dodecyl 3-oxo-2-pyridin-2-yl-3-[2,4,6-tri(propan-2-yl)anilino]propanoate?
dodecyl 3-oxo-2-pyridin-2-yl-3-[2,4,6-tri(propan-2-yl)anilino]propanoate has a molecular weight of 550.83 g/mol, XLogP of 9.64, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 3-oxo-2-pyridin-2-yl-3-[2,4,6-tri(propan-2-yl)anilino]propanoate is sourced from PubChem (CID 10721395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).