2-[N-(2,6-dimethylphenyl)-C-methylcarbonimidoyl]-N-[2,6-di(propan-2-yl)phenyl]cyclohexan-1-imine

C28H38N2 — CID 126613600

IUPAC2-[N-(2,6-dimethylphenyl)-C-methylcarbonimidoyl]-N-[2,6-di(propan-2-yl)phenyl]cyclohexan-1-imine
SMILESC/C(=N\c1c(C)cccc1C)C1CCCC/C1=N\c1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C28H38N2/c1-18(2)23-15-11-16-24(19(3)4)28(23)30-26-17-9-8-14-25(26)22(7)29-27-20(5)12-10-13-21(27)6/h10-13,15-16,18-19,25H,8-9,14,17H2,1-7H3/b29-22+,30-26+
InChIKeyJCMWWUJKNDDBFQ-GLQUDUCRSA-N
MW402.63 g/mol
LogP8.61
Rot. Bonds5

About 2-[N-(2,6-dimethylphenyl)-C-methylcarbonimidoyl]-N-[2,6-di(propan-2-yl)phenyl]cyclohexan-1-imine

2-[N-(2,6-dimethylphenyl)-C-methylcarbonimidoyl]-N-[2,6-di(propan-2-yl)phenyl]cyclohexan-1-imine (PubChem CID 126613600) has the molecular formula C28H38N2 and a molecular weight of 402.63 g/mol. Its IUPAC name is 2-[N-(2,6-dimethylphenyl)-C-methylcarbonimidoyl]-N-[2,6-di(propan-2-yl)phenyl]cyclohexan-1-imine.

Molecular Properties

Compound Name2-[N-(2,6-dimethylphenyl)-C-methylcarbonimidoyl]-N-[2,6-di(propan-2-yl)phenyl]cyclohexan-1-imine
PubChem CID126613600
Molecular FormulaC28H38N2
Molecular Weight402.63 g/mol
Exact Mass402.30
IUPAC Name2-[N-(2,6-dimethylphenyl)-C-methylcarbonimidoyl]-N-[2,6-di(propan-2-yl)phenyl]cyclohexan-1-imine
SMILESC/C(=N\c1c(C)cccc1C)C1CCCC/C1=N\c1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C28H38N2/c1-18(2)23-15-11-16-24(19(3)4)28(23)30-26-17-9-8-14-25(26)22(7)29-27-20(5)12-10-13-21(27)6/h10-13,15-16,18-19,25H,8-9,14,17H2,1-7H3/b29-22+,30-26+
InChIKeyJCMWWUJKNDDBFQ-GLQUDUCRSA-N
XLogP8.61
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.63
LogP ≤ 58.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[N-(2,6-dimethylphenyl)-C-methylcarbonimidoyl]-N-[2,6-di(propan-2-yl)phenyl]cyclohexan-1-imine?
The IUPAC name of 2-[N-(2,6-dimethylphenyl)-C-methylcarbonimidoyl]-N-[2,6-di(propan-2-yl)phenyl]cyclohexan-1-imine (CID 126613600) is 2-[N-(2,6-dimethylphenyl)-C-methylcarbonimidoyl]-N-[2,6-di(propan-2-yl)phenyl]cyclohexan-1-imine.
What is the SMILES notation for 2-[N-(2,6-dimethylphenyl)-C-methylcarbonimidoyl]-N-[2,6-di(propan-2-yl)phenyl]cyclohexan-1-imine?
The canonical SMILES for 2-[N-(2,6-dimethylphenyl)-C-methylcarbonimidoyl]-N-[2,6-di(propan-2-yl)phenyl]cyclohexan-1-imine is C/C(=N\c1c(C)cccc1C)C1CCCC/C1=N\c1c(C(C)C)cccc1C(C)C.
What is the InChIKey of 2-[N-(2,6-dimethylphenyl)-C-methylcarbonimidoyl]-N-[2,6-di(propan-2-yl)phenyl]cyclohexan-1-imine?
The InChIKey is JCMWWUJKNDDBFQ-GLQUDUCRSA-N. The full InChI is InChI=1S/C28H38N2/c1-18(2)23-15-11-16-24(19(3)4)28(23)30-26-17-9-8-14-25(26)22(7)29-27-20(5)12-10-13-21(27)6/h10-13,15-16,18-19,25H,8-9,14,17H2,1-7H3/b29-22+,30-26+.
What are the key properties of 2-[N-(2,6-dimethylphenyl)-C-methylcarbonimidoyl]-N-[2,6-di(propan-2-yl)phenyl]cyclohexan-1-imine?
2-[N-(2,6-dimethylphenyl)-C-methylcarbonimidoyl]-N-[2,6-di(propan-2-yl)phenyl]cyclohexan-1-imine has a molecular weight of 402.63 g/mol, XLogP of 8.61, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(2,6-dimethylphenyl)-C-methylcarbonimidoyl]-N-[2,6-di(propan-2-yl)phenyl]cyclohexan-1-imine is sourced from PubChem (CID 126613600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).