1-[2-(1,2,3,4,5,6-hexamethylcyclohexyl)-4-methoxyphenyl]-N-(4-methoxyphenyl)ethanimine

C28H39NO2 — CID 174357914

IUPAC1-[2-(1,2,3,4,5,6-hexamethylcyclohexyl)-4-methoxyphenyl]-N-(4-methoxyphenyl)ethanimine
SMILESCOc1ccc(/N=C(\C)c2ccc(OC)cc2C2(C)C(C)C(C)C(C)C(C)C2C)cc1
InChIInChI=1S/C28H39NO2/c1-17-18(2)20(4)28(7,21(5)19(17)3)27-16-25(31-9)14-15-26(27)22(6)29-23-10-12-24(30-8)13-11-23/h10-21H,1-9H3/b29-22+
InChIKeyXRYVEYBOLDCMIT-QUPMIFSKSA-N
MW421.63 g/mol
LogP7.30
Rot. Bonds5

About 1-[2-(1,2,3,4,5,6-hexamethylcyclohexyl)-4-methoxyphenyl]-N-(4-methoxyphenyl)ethanimine

1-[2-(1,2,3,4,5,6-hexamethylcyclohexyl)-4-methoxyphenyl]-N-(4-methoxyphenyl)ethanimine (PubChem CID 174357914) has the molecular formula C28H39NO2 and a molecular weight of 421.63 g/mol. Its IUPAC name is 1-[2-(1,2,3,4,5,6-hexamethylcyclohexyl)-4-methoxyphenyl]-N-(4-methoxyphenyl)ethanimine.

Molecular Properties

Compound Name1-[2-(1,2,3,4,5,6-hexamethylcyclohexyl)-4-methoxyphenyl]-N-(4-methoxyphenyl)ethanimine
PubChem CID174357914
Molecular FormulaC28H39NO2
Molecular Weight421.63 g/mol
Exact Mass421.30
IUPAC Name1-[2-(1,2,3,4,5,6-hexamethylcyclohexyl)-4-methoxyphenyl]-N-(4-methoxyphenyl)ethanimine
SMILESCOc1ccc(/N=C(\C)c2ccc(OC)cc2C2(C)C(C)C(C)C(C)C(C)C2C)cc1
InChIInChI=1S/C28H39NO2/c1-17-18(2)20(4)28(7,21(5)19(17)3)27-16-25(31-9)14-15-26(27)22(6)29-23-10-12-24(30-8)13-11-23/h10-21H,1-9H3/b29-22+
InChIKeyXRYVEYBOLDCMIT-QUPMIFSKSA-N
XLogP7.30
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.63
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-fluorophenyl)-N-(4-methoxyphenyl)ethanimine
CID 11299513
N-(4-methoxyphenyl)-1-[2-(4-methoxyphenyl)-5-methylphenyl]ethanimine
CID 101183983
N-(4-fluorophenyl)-1-(4-methoxyphenyl)ethanimine
CID 139246217
3-hydroxy-2-[N-(4-methoxyphenyl)-C-methylcarbonimidoyl]cyclopent-2-en-1-one
CID 135528357
N-(4-methoxyphenyl)butan-2-imine
CID 15683591
2-(4-methoxyphenyl)guanidine;hydrochloride
CID 22594132
1-[1-(cyclohexen-1-yl)naphthalen-2-yl]-N-(4-methoxyphenyl)ethanimine
CID 155935578
1-(2,4-dimethoxyphenyl)-N-[1-(2,4-dimethoxyphenyl)ethylideneamino]ethanimine
CID 1032559
1,1,1-trifluoro-N-(4-methoxyphenyl)propan-2-imine
CID 14116536
1-(3H-anthracen-3-id-2-yl)-N-(4-methylphenyl)ethanimine;carbanide;tris(chloroiridium(2+));N-(4-methoxyphenyl)-1-(6-methyl-3H-naphthalen-3-id-2-yl)ethanimine;N-(4-methoxyphenyl)-1-(3H-naphthalen-3-id-2-yl)ethanimine;tris(1,2,3,4,5-pentamethylcyclopentane)
CID 162286962
2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-5-methoxyphenol
CID 137082808
(E)-N-(4-methoxyphenyl)pent-3-en-2-imine
CID 134838595

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,2,3,4,5,6-hexamethylcyclohexyl)-4-methoxyphenyl]-N-(4-methoxyphenyl)ethanimine?
The IUPAC name of 1-[2-(1,2,3,4,5,6-hexamethylcyclohexyl)-4-methoxyphenyl]-N-(4-methoxyphenyl)ethanimine (CID 174357914) is 1-[2-(1,2,3,4,5,6-hexamethylcyclohexyl)-4-methoxyphenyl]-N-(4-methoxyphenyl)ethanimine.
What is the SMILES notation for 1-[2-(1,2,3,4,5,6-hexamethylcyclohexyl)-4-methoxyphenyl]-N-(4-methoxyphenyl)ethanimine?
The canonical SMILES for 1-[2-(1,2,3,4,5,6-hexamethylcyclohexyl)-4-methoxyphenyl]-N-(4-methoxyphenyl)ethanimine is COc1ccc(/N=C(\C)c2ccc(OC)cc2C2(C)C(C)C(C)C(C)C(C)C2C)cc1.
What is the InChIKey of 1-[2-(1,2,3,4,5,6-hexamethylcyclohexyl)-4-methoxyphenyl]-N-(4-methoxyphenyl)ethanimine?
The InChIKey is XRYVEYBOLDCMIT-QUPMIFSKSA-N. The full InChI is InChI=1S/C28H39NO2/c1-17-18(2)20(4)28(7,21(5)19(17)3)27-16-25(31-9)14-15-26(27)22(6)29-23-10-12-24(30-8)13-11-23/h10-21H,1-9H3/b29-22+.
What are the key properties of 1-[2-(1,2,3,4,5,6-hexamethylcyclohexyl)-4-methoxyphenyl]-N-(4-methoxyphenyl)ethanimine?
1-[2-(1,2,3,4,5,6-hexamethylcyclohexyl)-4-methoxyphenyl]-N-(4-methoxyphenyl)ethanimine has a molecular weight of 421.63 g/mol, XLogP of 7.30, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,2,3,4,5,6-hexamethylcyclohexyl)-4-methoxyphenyl]-N-(4-methoxyphenyl)ethanimine is sourced from PubChem (CID 174357914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).