ethyl 3-[2,6-di(propan-2-yl)anilino]-2,2-dimethyl-3-oxopropanoate

C19H29NO3 — CID 10543647

IUPACethyl 3-[2,6-di(propan-2-yl)anilino]-2,2-dimethyl-3-oxopropanoate
SMILESCCOC(=O)C(C)(C)C(=O)Nc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C19H29NO3/c1-8-23-18(22)19(6,7)17(21)20-16-14(12(2)3)10-9-11-15(16)13(4)5/h9-13H,8H2,1-7H3,(H,20,21)
InChIKeyRYCDJJDDUKITLM-UHFFFAOYSA-N
MW319.45 g/mol
LogP4.46
Rot. Bonds6

About ethyl 3-[2,6-di(propan-2-yl)anilino]-2,2-dimethyl-3-oxopropanoate

ethyl 3-[2,6-di(propan-2-yl)anilino]-2,2-dimethyl-3-oxopropanoate (PubChem CID 10543647) has the molecular formula C19H29NO3 and a molecular weight of 319.45 g/mol. Its IUPAC name is ethyl 3-[2,6-di(propan-2-yl)anilino]-2,2-dimethyl-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[2,6-di(propan-2-yl)anilino]-2,2-dimethyl-3-oxopropanoate
PubChem CID10543647
Molecular FormulaC19H29NO3
Molecular Weight319.45 g/mol
Exact Mass319.21
IUPAC Nameethyl 3-[2,6-di(propan-2-yl)anilino]-2,2-dimethyl-3-oxopropanoate
SMILESCCOC(=O)C(C)(C)C(=O)Nc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C19H29NO3/c1-8-23-18(22)19(6,7)17(21)20-16-14(12(2)3)10-9-11-15(16)13(4)5/h9-13H,8H2,1-7H3,(H,20,21)
InChIKeyRYCDJJDDUKITLM-UHFFFAOYSA-N
XLogP4.46
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-Furancarboxamide, N-[2,6-bis(1-methylethyl)phe
CID 9930168
N-[2,6-di(propan-2-yl)phenyl]acetamide
CID 519290
6-Hexyl-2-oxo-tetrahydro-pyran-3-carboxylic acid (2,6-diisopropyl-phenyl)-amide
CID 10045765
N-[2,6-bis(1-methylethyl)phenyl]-6-heptyltetrahydro-2-oxo-2H-pyran-3-carboxamide
CID 10363695
N-(2,6-Diisopropyl-phenyl)-2-phenyl-malonamic acid dodecyl ester
CID 10436278
Methyl N-(2,6-diisopropylphenyl)carbamate
CID 616592
N-(2,6-Diisopropyl-phenyl)-2-phenyl-malonamic acid octyl ester
CID 10527599
N-(2,6-Diisopropyl-phenyl)-2,2-dimethyl-malonamic acid 1-methyl-tridecyl ester
CID 10552999
N-(2,6-Diisopropyl-phenyl)-2-phenyl-malonamic acid hexadecyl ester
CID 10626765
N-(2,6-Diisopropyl-phenyl)-2-phenyl-malonamic acid octadecyl ester
CID 10627263
N-(2,6-Diisopropyl-phenyl)-2-fluoro-malonamic acid dodecyl ester
CID 10647190
N-(2,6-Diisopropyl-phenyl)-2-phenyl-malonamic acid heptyl ester
CID 10670637

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2,6-di(propan-2-yl)anilino]-2,2-dimethyl-3-oxopropanoate?
The IUPAC name of ethyl 3-[2,6-di(propan-2-yl)anilino]-2,2-dimethyl-3-oxopropanoate (CID 10543647) is ethyl 3-[2,6-di(propan-2-yl)anilino]-2,2-dimethyl-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[2,6-di(propan-2-yl)anilino]-2,2-dimethyl-3-oxopropanoate?
The canonical SMILES for ethyl 3-[2,6-di(propan-2-yl)anilino]-2,2-dimethyl-3-oxopropanoate is CCOC(=O)C(C)(C)C(=O)Nc1c(C(C)C)cccc1C(C)C.
What is the InChIKey of ethyl 3-[2,6-di(propan-2-yl)anilino]-2,2-dimethyl-3-oxopropanoate?
The InChIKey is RYCDJJDDUKITLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO3/c1-8-23-18(22)19(6,7)17(21)20-16-14(12(2)3)10-9-11-15(16)13(4)5/h9-13H,8H2,1-7H3,(H,20,21).
What are the key properties of ethyl 3-[2,6-di(propan-2-yl)anilino]-2,2-dimethyl-3-oxopropanoate?
ethyl 3-[2,6-di(propan-2-yl)anilino]-2,2-dimethyl-3-oxopropanoate has a molecular weight of 319.45 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2,6-di(propan-2-yl)anilino]-2,2-dimethyl-3-oxopropanoate is sourced from PubChem (CID 10543647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).