2-[[(2-bicyclo[2.2.1]heptanylamino)-[[3-(trifluoromethyl)cyclohexyl]amino]methylidene]amino]-N,N-dimethylacetamide

C19H31F3N4O — CID 110038953

IUPAC2-[[(2-bicyclo[2.2.1]heptanylamino)-[[3-(trifluoromethyl)cyclohexyl]amino]methylidene]amino]-N,N-dimethylacetamide
SMILESCN(C)C(=O)C/N=C(/NC1CCCC(C(F)(F)F)C1)NC1CC2CCC1C2
InChIInChI=1S/C19H31F3N4O/c1-26(2)17(27)11-23-18(25-16-9-12-6-7-13(16)8-12)24-15-5-3-4-14(10-15)19(20,21)22/h12-16H,3-11H2,1-2H3,(H2,23,24,25)
InChIKeyPDLNYBPZGPMPOH-UHFFFAOYSA-N
MW388.48 g/mol
LogP2.92
Rot. Bonds4

About 2-[[(2-bicyclo[2.2.1]heptanylamino)-[[3-(trifluoromethyl)cyclohexyl]amino]methylidene]amino]-N,N-dimethylacetamide

2-[[(2-bicyclo[2.2.1]heptanylamino)-[[3-(trifluoromethyl)cyclohexyl]amino]methylidene]amino]-N,N-dimethylacetamide (PubChem CID 110038953) has the molecular formula C19H31F3N4O and a molecular weight of 388.48 g/mol. Its IUPAC name is 2-[[(2-bicyclo[2.2.1]heptanylamino)-[[3-(trifluoromethyl)cyclohexyl]amino]methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[(2-bicyclo[2.2.1]heptanylamino)-[[3-(trifluoromethyl)cyclohexyl]amino]methylidene]amino]-N,N-dimethylacetamide
PubChem CID110038953
Molecular FormulaC19H31F3N4O
Molecular Weight388.48 g/mol
Exact Mass388.24
IUPAC Name2-[[(2-bicyclo[2.2.1]heptanylamino)-[[3-(trifluoromethyl)cyclohexyl]amino]methylidene]amino]-N,N-dimethylacetamide
SMILESCN(C)C(=O)C/N=C(/NC1CCCC(C(F)(F)F)C1)NC1CC2CCC1C2
InChIInChI=1S/C19H31F3N4O/c1-26(2)17(27)11-23-18(25-16-9-12-6-7-13(16)8-12)24-15-5-3-4-14(10-15)19(20,21)22/h12-16H,3-11H2,1-2H3,(H2,23,24,25)
InChIKeyPDLNYBPZGPMPOH-UHFFFAOYSA-N
XLogP2.92
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.48
LogP ≤ 52.92
H-Bond Donors ≤ 52
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

2-[[(2-bicyclo[2.2.1]heptanylamino)-[(2-pentan-3-yloxan-4-yl)amino]methylidene]amino]-N,N-dimethylacetamide
CID 110049852
2-[[(2-bicyclo[2.2.1]heptanylamino)-[[1-(2-methylpropanoyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110039186
N,N-dimethyl-2-[[(1-phenylethylamino)-[[3-(trifluoromethyl)cyclohexyl]amino]methylidene]amino]acetamide;hydroiodide
CID 110038944
N,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-[[3-(trifluoromethyl)cyclohexyl]amino]methylidene]amino]acetamide
CID 110038941
2-[[(2-bicyclo[2.2.1]heptanylamino)-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-ylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110040994
2-[[(cyclopentylamino)-(cyclopropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 119116690
N,N-dimethyl-2-[[(2-phenylsulfanylethylamino)-[[3-(trifluoromethyl)cyclohexyl]amino]methylidene]amino]acetamide;hydroiodide
CID 110038968
2-[[(2-bicyclo[2.2.1]heptanylamino)-(3-methoxypropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111494418
2-[[(cyclohexylamino)-(cyclopropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 119115662
2-[[(2-bicyclo[2.2.1]heptanylamino)-[2-(2-fluorophenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111842417
2-[[(2-bicyclo[2.2.1]heptanylamino)-[[1-(2-methoxyethyl)cyclopropyl]methylamino]methylidene]amino]-N,N-dimethylacetamide
CID 110035029
N,N-dimethyl-4-[[3-(trifluoromethyl)cyclohexyl]amino]butanamide
CID 119043940

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-bicyclo[2.2.1]heptanylamino)-[[3-(trifluoromethyl)cyclohexyl]amino]methylidene]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[(2-bicyclo[2.2.1]heptanylamino)-[[3-(trifluoromethyl)cyclohexyl]amino]methylidene]amino]-N,N-dimethylacetamide (CID 110038953) is 2-[[(2-bicyclo[2.2.1]heptanylamino)-[[3-(trifluoromethyl)cyclohexyl]amino]methylidene]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[(2-bicyclo[2.2.1]heptanylamino)-[[3-(trifluoromethyl)cyclohexyl]amino]methylidene]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[(2-bicyclo[2.2.1]heptanylamino)-[[3-(trifluoromethyl)cyclohexyl]amino]methylidene]amino]-N,N-dimethylacetamide is CN(C)C(=O)C/N=C(/NC1CCCC(C(F)(F)F)C1)NC1CC2CCC1C2.
What is the InChIKey of 2-[[(2-bicyclo[2.2.1]heptanylamino)-[[3-(trifluoromethyl)cyclohexyl]amino]methylidene]amino]-N,N-dimethylacetamide?
The InChIKey is PDLNYBPZGPMPOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31F3N4O/c1-26(2)17(27)11-23-18(25-16-9-12-6-7-13(16)8-12)24-15-5-3-4-14(10-15)19(20,21)22/h12-16H,3-11H2,1-2H3,(H2,23,24,25).
What are the key properties of 2-[[(2-bicyclo[2.2.1]heptanylamino)-[[3-(trifluoromethyl)cyclohexyl]amino]methylidene]amino]-N,N-dimethylacetamide?
2-[[(2-bicyclo[2.2.1]heptanylamino)-[[3-(trifluoromethyl)cyclohexyl]amino]methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 388.48 g/mol, XLogP of 2.92, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-bicyclo[2.2.1]heptanylamino)-[[3-(trifluoromethyl)cyclohexyl]amino]methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 110038953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).