N-[2-[[(1R,2R)-2-[[2-(2,6-dimethylanilino)phenyl]methylideneamino]cyclohexyl]iminomethyl]phenyl]-2,6-dimethylaniline

C36H40N4 — CID 102289845

IUPACN-[2-[[(1R,2R)-2-[[2-(2,6-dimethylanilino)phenyl]methylideneamino]cyclohexyl]iminomethyl]phenyl]-2,6-dimethylaniline
SMILESCc1cccc(C)c1Nc1ccccc1/C=N\[C@@H]1CCCC[C@H]1/N=C/c1ccccc1Nc1c(C)cccc1C
InChIInChI=1S/C36H40N4/c1-25-13-11-14-26(2)35(25)39-31-19-7-5-17-29(31)23-37-33-21-9-10-22-34(33)38-24-30-18-6-8-20-32(30)40-36-27(3)15-12-16-28(36)4/h5-8,11-20,23-24,33-34,39-40H,9-10,21-22H2,1-4H3/b37-23-,38-24+/t33-,34-/m1/s1
InChIKeySTIAKESAVRQKFO-PVSLUKDNSA-N
MW528.74 g/mol
LogP9.26
Rot. Bonds8

About N-[2-[[(1R,2R)-2-[[2-(2,6-dimethylanilino)phenyl]methylideneamino]cyclohexyl]iminomethyl]phenyl]-2,6-dimethylaniline

N-[2-[[(1R,2R)-2-[[2-(2,6-dimethylanilino)phenyl]methylideneamino]cyclohexyl]iminomethyl]phenyl]-2,6-dimethylaniline (PubChem CID 102289845) has the molecular formula C36H40N4 and a molecular weight of 528.74 g/mol. Its IUPAC name is N-[2-[[(1R,2R)-2-[[2-(2,6-dimethylanilino)phenyl]methylideneamino]cyclohexyl]iminomethyl]phenyl]-2,6-dimethylaniline.

Molecular Properties

Compound NameN-[2-[[(1R,2R)-2-[[2-(2,6-dimethylanilino)phenyl]methylideneamino]cyclohexyl]iminomethyl]phenyl]-2,6-dimethylaniline
PubChem CID102289845
Molecular FormulaC36H40N4
Molecular Weight528.74 g/mol
Exact Mass528.33
IUPAC NameN-[2-[[(1R,2R)-2-[[2-(2,6-dimethylanilino)phenyl]methylideneamino]cyclohexyl]iminomethyl]phenyl]-2,6-dimethylaniline
SMILESCc1cccc(C)c1Nc1ccccc1/C=N\[C@@H]1CCCC[C@H]1/N=C/c1ccccc1Nc1c(C)cccc1C
InChIInChI=1S/C36H40N4/c1-25-13-11-14-26(2)35(25)39-31-19-7-5-17-29(31)23-37-33-21-9-10-22-34(33)38-24-30-18-6-8-20-32(30)40-36-27(3)15-12-16-28(36)4/h5-8,11-20,23-24,33-34,39-40H,9-10,21-22H2,1-4H3/b37-23-,38-24+/t33-,34-/m1/s1
InChIKeySTIAKESAVRQKFO-PVSLUKDNSA-N
XLogP9.26
TPSA48.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.74
LogP ≤ 59.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[2-[[2-(2,6-dimethylanilino)phenyl]methylideneamino]ethyliminomethyl]phenyl]-2,6-dimethylaniline
CID 102518992
2-[[2-[(2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol;nickel
CID 135987838
1-(2-phosphanylphenyl)-N-[(1S,2S)-2-[(2-phosphanylphenyl)methylideneamino]cyclohexyl]methanimine
CID 135032202
1-(2-methoxyphenyl)-N-[(1R,2R)-2-[(2-methoxyphenyl)methylideneamino]cyclohexyl]methanimine
CID 11268143
dichlorocobalt;N-[2-[(2-diphenylphosphanylphenyl)methylideneamino]cyclohexyl]-1-(2-methylphenyl)methanimine
CID 158379041
2-fluoro-6-[[(1R,2R)-2-[(3-fluoro-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol
CID 139203860
disodium;2-[[(1R,2R)-2-[(2-oxido-3-phenylphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-phenylphenolate
CID 102085812
cobalt(2+);3-[[2-[(2,3-dihydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]benzene-1,2-diol;methanone
CID 155649862
2-[(2,6-dimethylphenyl)iminomethyl]-N-(4-methylphenyl)aniline
CID 102395036
1-N,3-N-bis[2-[(2,6-dimethylphenyl)iminomethyl]phenyl]benzene-1,3-diamine
CID 102530043
N'-[(1R,2R)-2-[1-(2,6-dimethylanilino)ethylideneamino]cyclohexyl]-N-(2,6-dimethylphenyl)ethanimidamide
CID 102298360
CID 158462654
CID 158462654

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(1R,2R)-2-[[2-(2,6-dimethylanilino)phenyl]methylideneamino]cyclohexyl]iminomethyl]phenyl]-2,6-dimethylaniline?
The IUPAC name of N-[2-[[(1R,2R)-2-[[2-(2,6-dimethylanilino)phenyl]methylideneamino]cyclohexyl]iminomethyl]phenyl]-2,6-dimethylaniline (CID 102289845) is N-[2-[[(1R,2R)-2-[[2-(2,6-dimethylanilino)phenyl]methylideneamino]cyclohexyl]iminomethyl]phenyl]-2,6-dimethylaniline.
What is the SMILES notation for N-[2-[[(1R,2R)-2-[[2-(2,6-dimethylanilino)phenyl]methylideneamino]cyclohexyl]iminomethyl]phenyl]-2,6-dimethylaniline?
The canonical SMILES for N-[2-[[(1R,2R)-2-[[2-(2,6-dimethylanilino)phenyl]methylideneamino]cyclohexyl]iminomethyl]phenyl]-2,6-dimethylaniline is Cc1cccc(C)c1Nc1ccccc1/C=N\[C@@H]1CCCC[C@H]1/N=C/c1ccccc1Nc1c(C)cccc1C.
What is the InChIKey of N-[2-[[(1R,2R)-2-[[2-(2,6-dimethylanilino)phenyl]methylideneamino]cyclohexyl]iminomethyl]phenyl]-2,6-dimethylaniline?
The InChIKey is STIAKESAVRQKFO-PVSLUKDNSA-N. The full InChI is InChI=1S/C36H40N4/c1-25-13-11-14-26(2)35(25)39-31-19-7-5-17-29(31)23-37-33-21-9-10-22-34(33)38-24-30-18-6-8-20-32(30)40-36-27(3)15-12-16-28(36)4/h5-8,11-20,23-24,33-34,39-40H,9-10,21-22H2,1-4H3/b37-23-,38-24+/t33-,34-/m1/s1.
What are the key properties of N-[2-[[(1R,2R)-2-[[2-(2,6-dimethylanilino)phenyl]methylideneamino]cyclohexyl]iminomethyl]phenyl]-2,6-dimethylaniline?
N-[2-[[(1R,2R)-2-[[2-(2,6-dimethylanilino)phenyl]methylideneamino]cyclohexyl]iminomethyl]phenyl]-2,6-dimethylaniline has a molecular weight of 528.74 g/mol, XLogP of 9.26, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(1R,2R)-2-[[2-(2,6-dimethylanilino)phenyl]methylideneamino]cyclohexyl]iminomethyl]phenyl]-2,6-dimethylaniline is sourced from PubChem (CID 102289845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).