5-[2,6-di(propan-2-yl)phenyl]imino-4-ethylheptan-3-one

C21H33NO — CID 139343063

IUPAC5-[2,6-di(propan-2-yl)phenyl]imino-4-ethylheptan-3-one
SMILESCCC(=O)C(CC)/C(CC)=N/c1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C21H33NO/c1-8-16(20(23)10-3)19(9-2)22-21-17(14(4)5)12-11-13-18(21)15(6)7/h11-16H,8-10H2,1-7H3/b22-19+
InChIKeyPYPQJMDKNHSKHM-ZBJSNUHESA-N
MW315.50 g/mol
LogP6.42
Rot. Bonds8

About 5-[2,6-di(propan-2-yl)phenyl]imino-4-ethylheptan-3-one

5-[2,6-di(propan-2-yl)phenyl]imino-4-ethylheptan-3-one (PubChem CID 139343063) has the molecular formula C21H33NO and a molecular weight of 315.50 g/mol. Its IUPAC name is 5-[2,6-di(propan-2-yl)phenyl]imino-4-ethylheptan-3-one.

Molecular Properties

Compound Name5-[2,6-di(propan-2-yl)phenyl]imino-4-ethylheptan-3-one
PubChem CID139343063
Molecular FormulaC21H33NO
Molecular Weight315.50 g/mol
Exact Mass315.26
IUPAC Name5-[2,6-di(propan-2-yl)phenyl]imino-4-ethylheptan-3-one
SMILESCCC(=O)C(CC)/C(CC)=N/c1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C21H33NO/c1-8-16(20(23)10-3)19(9-2)22-21-17(14(4)5)12-11-13-18(21)15(6)7/h11-16H,8-10H2,1-7H3/b22-19+
InChIKeyPYPQJMDKNHSKHM-ZBJSNUHESA-N
XLogP6.42
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.50
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-N,5-N-bis[2,6-di(propan-2-yl)phenyl]-4-methylheptane-3,5-diimine
CID 126613596
6-[2,6-di(propan-2-yl)phenyl]imino-4-ethylheptan-2-one
CID 139343054
bis[[2,6-di(propan-2-yl)phenyl]imino]-oxorhenium;carbanide
CID 177456396
3-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]pentane-2,4-dione
CID 102209493
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
ethyl N-[2,6-di(propan-2-yl)phenyl]ethanimidate
CID 139084602
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
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-[N-[2,6-di(propan-2-yl)phenyl]-C-phenylcarbonimidoyl]benzamide
CID 136845607
methyl 2-[2,6-di(propan-2-yl)phenyl]iminoacetate
CID 59080028

Frequently Asked Questions

What is the IUPAC name of 5-[2,6-di(propan-2-yl)phenyl]imino-4-ethylheptan-3-one?
The IUPAC name of 5-[2,6-di(propan-2-yl)phenyl]imino-4-ethylheptan-3-one (CID 139343063) is 5-[2,6-di(propan-2-yl)phenyl]imino-4-ethylheptan-3-one.
What is the SMILES notation for 5-[2,6-di(propan-2-yl)phenyl]imino-4-ethylheptan-3-one?
The canonical SMILES for 5-[2,6-di(propan-2-yl)phenyl]imino-4-ethylheptan-3-one is CCC(=O)C(CC)/C(CC)=N/c1c(C(C)C)cccc1C(C)C.
What is the InChIKey of 5-[2,6-di(propan-2-yl)phenyl]imino-4-ethylheptan-3-one?
The InChIKey is PYPQJMDKNHSKHM-ZBJSNUHESA-N. The full InChI is InChI=1S/C21H33NO/c1-8-16(20(23)10-3)19(9-2)22-21-17(14(4)5)12-11-13-18(21)15(6)7/h11-16H,8-10H2,1-7H3/b22-19+.
What are the key properties of 5-[2,6-di(propan-2-yl)phenyl]imino-4-ethylheptan-3-one?
5-[2,6-di(propan-2-yl)phenyl]imino-4-ethylheptan-3-one has a molecular weight of 315.50 g/mol, XLogP of 6.42, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,6-di(propan-2-yl)phenyl]imino-4-ethylheptan-3-one is sourced from PubChem (CID 139343063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).