4-tert-butyl-N-[1-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-2-pyridinyl]ethyl]aniline

C28H35N3 — CID 20614287

IUPAC4-tert-butyl-N-[1-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-2-pyridinyl]ethyl]aniline
SMILESC/C(=N\c1c(C)cc(C)cc1C)c1cccc(C(C)Nc2ccc(C(C)(C)C)cc2)n1
InChIInChI=1S/C28H35N3/c1-18-16-19(2)27(20(3)17-18)30-22(5)26-11-9-10-25(31-26)21(4)29-24-14-12-23(13-15-24)28(6,7)8/h9-17,21,29H,1-8H3/b30-22+
InChIKeyMFDNOJZQRZOKLS-JBASAIQMSA-N
MW413.61 g/mol
LogP7.62
Rot. Bonds5

About 4-tert-butyl-N-[1-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-2-pyridinyl]ethyl]aniline

4-tert-butyl-N-[1-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-2-pyridinyl]ethyl]aniline (PubChem CID 20614287) has the molecular formula C28H35N3 and a molecular weight of 413.61 g/mol. Its IUPAC name is 4-tert-butyl-N-[1-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-2-pyridinyl]ethyl]aniline.

Molecular Properties

Compound Name4-tert-butyl-N-[1-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-2-pyridinyl]ethyl]aniline
PubChem CID20614287
Molecular FormulaC28H35N3
Molecular Weight413.61 g/mol
Exact Mass413.28
IUPAC Name4-tert-butyl-N-[1-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-2-pyridinyl]ethyl]aniline
SMILESC/C(=N\c1c(C)cc(C)cc1C)c1cccc(C(C)Nc2ccc(C(C)(C)C)cc2)n1
InChIInChI=1S/C28H35N3/c1-18-16-19(2)27(20(3)17-18)30-22(5)26-11-9-10-25(31-26)21(4)29-24-14-12-23(13-15-24)28(6,7)8/h9-17,21,29H,1-8H3/b30-22+
InChIKeyMFDNOJZQRZOKLS-JBASAIQMSA-N
XLogP7.62
TPSA37.28 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.61
LogP ≤ 57.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[1-[6-[N-(2-chloro-4,6-dimethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethyl]-4,6-dimethylaniline
CID 166816636
1-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-2-pyridinyl]-N-(2,4,6-trimethylphenyl)ethanimine;vanadium;trichloride
CID 173243756
carbanide;cobalt(2+);1-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-2-pyridinyl]-N-(2,4,6-trimethylphenyl)ethanimine
CID 59100370
1-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-2-pyridinyl]-N-phenylethanimine
CID 101458975
1-[6-(5-methyl-2-pyridinyl)-2-pyridinyl]-N-(2,4,6-trimethylphenyl)ethanimine
CID 149311972
1-[6-[N-(2-chloro-4,6-dimethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]-N-(2,4,6-trimethylphenyl)ethanimine;dichloroiron
CID 163240919
N-cyclopenta-2,4-dien-1-yl-1-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-2-pyridinyl]ethanimine;cyclopentane;iron
CID 87824441
N-(2-chloro-4,6-dimethylphenyl)-1-[6-[N-(2-chloro-4,6-dimethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;trichloroiron
CID 157029122
N-(2-chloro-4,6-dimethylphenyl)-1-[6-[N-(2-chloro-4,6-dimethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;dichloroiron
CID 59305956
chromium;N-(2,6-dimethylphenyl)-1-[6-[N-(2,6-dimethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine
CID 175164835
1-[6-[1-(2,6-diethyl-4-methylanilino)ethyl]-2-pyridinyl]ethanone
CID 171061916
1-[6-[N-(2-chloro-4,6-dimethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]-N-(2,4,6-trimethylphenyl)ethanimine;iron(2+);bis(methanidyl(trimethyl)-λ4-sulfane)
CID 157029121

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[1-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-2-pyridinyl]ethyl]aniline?
The IUPAC name of 4-tert-butyl-N-[1-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-2-pyridinyl]ethyl]aniline (CID 20614287) is 4-tert-butyl-N-[1-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-2-pyridinyl]ethyl]aniline.
What is the SMILES notation for 4-tert-butyl-N-[1-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-2-pyridinyl]ethyl]aniline?
The canonical SMILES for 4-tert-butyl-N-[1-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-2-pyridinyl]ethyl]aniline is C/C(=N\c1c(C)cc(C)cc1C)c1cccc(C(C)Nc2ccc(C(C)(C)C)cc2)n1.
What is the InChIKey of 4-tert-butyl-N-[1-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-2-pyridinyl]ethyl]aniline?
The InChIKey is MFDNOJZQRZOKLS-JBASAIQMSA-N. The full InChI is InChI=1S/C28H35N3/c1-18-16-19(2)27(20(3)17-18)30-22(5)26-11-9-10-25(31-26)21(4)29-24-14-12-23(13-15-24)28(6,7)8/h9-17,21,29H,1-8H3/b30-22+.
What are the key properties of 4-tert-butyl-N-[1-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-2-pyridinyl]ethyl]aniline?
4-tert-butyl-N-[1-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-2-pyridinyl]ethyl]aniline has a molecular weight of 413.61 g/mol, XLogP of 7.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[1-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-2-pyridinyl]ethyl]aniline is sourced from PubChem (CID 20614287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).