3-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]pentane-2,4-dione

C19H27NO2 — CID 102209493

IUPAC3-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]pentane-2,4-dione
SMILESCC(=O)C(C(C)=O)/C(C)=N/c1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C19H27NO2/c1-11(2)16-9-8-10-17(12(3)4)19(16)20-13(5)18(14(6)21)15(7)22/h8-12,18H,1-7H3/b20-13+
InChIKeyJPXPGHGZDBUFIQ-DEDYPNTBSA-N
MW301.43 g/mol
LogP4.82
Rot. Bonds6

About 3-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]pentane-2,4-dione

3-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]pentane-2,4-dione (PubChem CID 102209493) has the molecular formula C19H27NO2 and a molecular weight of 301.43 g/mol. Its IUPAC name is 3-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]pentane-2,4-dione.

Molecular Properties

Compound Name3-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]pentane-2,4-dione
PubChem CID102209493
Molecular FormulaC19H27NO2
Molecular Weight301.43 g/mol
Exact Mass301.20
IUPAC Name3-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]pentane-2,4-dione
SMILESCC(=O)C(C(C)=O)/C(C)=N/c1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C19H27NO2/c1-11(2)16-9-8-10-17(12(3)4)19(16)20-13(5)18(14(6)21)15(7)22/h8-12,18H,1-7H3/b20-13+
InChIKeyJPXPGHGZDBUFIQ-DEDYPNTBSA-N
XLogP4.82
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-[2,6-di(propan-2-yl)phenyl]imino-2-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-1-phenylbutan-1-one
CID 139257943
N-[2,6-di(propan-2-yl)phenyl]ethanimidoyl bromide
CID 132938731
2-N,3-N-bis[2,6-di(propan-2-yl)phenyl]butane-2,3-diimine;carbanide;nickel monohydride
CID 59870067
CID 58715155
CID 58715155
bis(2-N,3-N-bis[2,6-di(propan-2-yl)phenyl]butane-2,3-diimine);(Z)-but-2-ene-2,3-diolate;nickel
CID 139170937
3-[2,6-di(propan-2-yl)anilino]-3-[2,6-di(propan-2-yl)phenyl]imino-2-methylpropanoic acid
CID 91068958
1-[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]ethanone;hydrochloride
CID 87925983
2-N-(2,6-diethylphenyl)-3-N-[2,6-di(propan-2-yl)phenyl]butane-2,3-diimine;nickel
CID 87861081
carbanide;methyl 2-[2,6-di(propan-2-yl)phenyl]iminopropanoate;nickel;propane
CID 159826802
6-[2,6-di(propan-2-yl)phenyl]imino-4-ethylheptan-2-one
CID 139343054
N-(2-methyl-6-propan-2-ylphenyl)propan-2-imine
CID 123174070
bis(2-N,3-N-bis[2,6-di(propan-2-yl)phenyl]butane-2,3-diimine);nickel;toluene
CID 139138147

Frequently Asked Questions

What is the IUPAC name of 3-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]pentane-2,4-dione?
The IUPAC name of 3-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]pentane-2,4-dione (CID 102209493) is 3-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]pentane-2,4-dione.
What is the SMILES notation for 3-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]pentane-2,4-dione?
The canonical SMILES for 3-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]pentane-2,4-dione is CC(=O)C(C(C)=O)/C(C)=N/c1c(C(C)C)cccc1C(C)C.
What is the InChIKey of 3-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]pentane-2,4-dione?
The InChIKey is JPXPGHGZDBUFIQ-DEDYPNTBSA-N. The full InChI is InChI=1S/C19H27NO2/c1-11(2)16-9-8-10-17(12(3)4)19(16)20-13(5)18(14(6)21)15(7)22/h8-12,18H,1-7H3/b20-13+.
What are the key properties of 3-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]pentane-2,4-dione?
3-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]pentane-2,4-dione has a molecular weight of 301.43 g/mol, XLogP of 4.82, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]pentane-2,4-dione is sourced from PubChem (CID 102209493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).