(NE)-N-[(2,6-dimethylphenyl)-[4-(trifluoromethoxy)anilino]methylidene]-2-methyl-N'-phenylpiperidine-1-carboximidamide

C29H31F3N4O — CID 22388612

IUPAC(NE)-N-[(2,6-dimethylphenyl)-[4-(trifluoromethoxy)anilino]methylidene]-2-methyl-N'-phenylpiperidine-1-carboximidamide
SMILESCc1cccc(C)c1/C(=N\C(=N\c1ccccc1)N1CCCCC1C)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C29H31F3N4O/c1-20-10-9-11-21(2)26(20)27(33-24-15-17-25(18-16-24)37-29(30,31)32)35-28(34-23-13-5-4-6-14-23)36-19-8-7-12-22(36)3/h4-6,9-11,13-18,22H,7-8,12,19H2,1-3H3,(H,33,34,35)
InChIKeyYRHGAWKMNWPQFW-UHFFFAOYSA-N
MW508.59 g/mol
LogP7.62
Rot. Bonds4

About (NE)-N-[(2,6-dimethylphenyl)-[4-(trifluoromethoxy)anilino]methylidene]-2-methyl-N'-phenylpiperidine-1-carboximidamide

(NE)-N-[(2,6-dimethylphenyl)-[4-(trifluoromethoxy)anilino]methylidene]-2-methyl-N'-phenylpiperidine-1-carboximidamide (PubChem CID 22388612) has the molecular formula C29H31F3N4O and a molecular weight of 508.59 g/mol. Its IUPAC name is (NE)-N-[(2,6-dimethylphenyl)-[4-(trifluoromethoxy)anilino]methylidene]-2-methyl-N'-phenylpiperidine-1-carboximidamide.

Molecular Properties

Compound Name(NE)-N-[(2,6-dimethylphenyl)-[4-(trifluoromethoxy)anilino]methylidene]-2-methyl-N'-phenylpiperidine-1-carboximidamide
PubChem CID22388612
Molecular FormulaC29H31F3N4O
Molecular Weight508.59 g/mol
Exact Mass508.24
IUPAC Name(NE)-N-[(2,6-dimethylphenyl)-[4-(trifluoromethoxy)anilino]methylidene]-2-methyl-N'-phenylpiperidine-1-carboximidamide
SMILESCc1cccc(C)c1/C(=N\C(=N\c1ccccc1)N1CCCCC1C)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C29H31F3N4O/c1-20-10-9-11-21(2)26(20)27(33-24-15-17-25(18-16-24)37-29(30,31)32)35-28(34-23-13-5-4-6-14-23)36-19-8-7-12-22(36)3/h4-6,9-11,13-18,22H,7-8,12,19H2,1-3H3,(H,33,34,35)
InChIKeyYRHGAWKMNWPQFW-UHFFFAOYSA-N
XLogP7.62
TPSA49.22 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.59
LogP ≤ 57.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(NZ)-N-[(2,6-dimethylphenyl)-(4-fluoroanilino)methylidene]-N'-(4-fluorophenyl)-2-methylpiperidine-1-carboximidamide
CID 22388606
(NE)-N'-(4-aminophenyl)-N-[(2,6-dimethylphenyl)-(4-fluoroanilino)methylidene]-2-methylpiperidine-1-carboximidamide
CID 22388621
N'-(2-chlorophenyl)-N-[(2,6-dimethylphenyl)-(4-fluoroanilino)methylidene]-2-methylpiperidine-1-carboximidamide
CID 54421533
(NZ)-N-[(2,6-dimethylphenyl)-(4-fluoroanilino)methylidene]-N'-(4-fluorophenyl)oxazinane-2-carboximidamide
CID 22388695
1-(2-methylphenyl)sulfonyl-N-[4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide
CID 123293205
(NZ)-N-[(2,6-difluorophenyl)-(4-fluoroanilino)methylidene]-N'-phenylazepane-1-carboximidamide
CID 87976890
N-[(4-methoxyanilino)-phenylmethylidene]-N'-phenylazepane-1-carboximidamide
CID 54036187
N-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 78770478
(2S)-1-(benzenesulfonyl)-N-[4-(trifluoromethoxy)phenyl]piperidine-2-carboxamide
CID 2648500
N'-(2-methylphenyl)sulfonyl-N-[4-(trifluoromethoxy)phenyl]benzenecarboximidamide
CID 2950272
2-methyl-N-(4-phenylmethoxyphenyl)piperidine-1-carboxamide
CID 3853600
2-methyl-N-(4-phenylphenyl)piperidine-1-carboxamide
CID 23823514

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[(2,6-dimethylphenyl)-[4-(trifluoromethoxy)anilino]methylidene]-2-methyl-N'-phenylpiperidine-1-carboximidamide?
The IUPAC name of (NE)-N-[(2,6-dimethylphenyl)-[4-(trifluoromethoxy)anilino]methylidene]-2-methyl-N'-phenylpiperidine-1-carboximidamide (CID 22388612) is (NE)-N-[(2,6-dimethylphenyl)-[4-(trifluoromethoxy)anilino]methylidene]-2-methyl-N'-phenylpiperidine-1-carboximidamide.
What is the SMILES notation for (NE)-N-[(2,6-dimethylphenyl)-[4-(trifluoromethoxy)anilino]methylidene]-2-methyl-N'-phenylpiperidine-1-carboximidamide?
The canonical SMILES for (NE)-N-[(2,6-dimethylphenyl)-[4-(trifluoromethoxy)anilino]methylidene]-2-methyl-N'-phenylpiperidine-1-carboximidamide is Cc1cccc(C)c1/C(=N\C(=N\c1ccccc1)N1CCCCC1C)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of (NE)-N-[(2,6-dimethylphenyl)-[4-(trifluoromethoxy)anilino]methylidene]-2-methyl-N'-phenylpiperidine-1-carboximidamide?
The InChIKey is YRHGAWKMNWPQFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N4O/c1-20-10-9-11-21(2)26(20)27(33-24-15-17-25(18-16-24)37-29(30,31)32)35-28(34-23-13-5-4-6-14-23)36-19-8-7-12-22(36)3/h4-6,9-11,13-18,22H,7-8,12,19H2,1-3H3,(H,33,34,35).
What are the key properties of (NE)-N-[(2,6-dimethylphenyl)-[4-(trifluoromethoxy)anilino]methylidene]-2-methyl-N'-phenylpiperidine-1-carboximidamide?
(NE)-N-[(2,6-dimethylphenyl)-[4-(trifluoromethoxy)anilino]methylidene]-2-methyl-N'-phenylpiperidine-1-carboximidamide has a molecular weight of 508.59 g/mol, XLogP of 7.62, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(2,6-dimethylphenyl)-[4-(trifluoromethoxy)anilino]methylidene]-2-methyl-N'-phenylpiperidine-1-carboximidamide is sourced from PubChem (CID 22388612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).