N,N-dimethyl-2-[[(1-phenylethylamino)-[[3-(trifluoromethyl)cyclohexyl]amino]methylidene]amino]acetamide;hydroiodide

C20H30F3IN4O — CID 110038944

IUPACN,N-dimethyl-2-[[(1-phenylethylamino)-[[3-(trifluoromethyl)cyclohexyl]amino]methylidene]amino]acetamide;hydroiodide
SMILESCC(N/C(=N\CC(=O)N(C)C)NC1CCCC(C(F)(F)F)C1)c1ccccc1.I
InChIInChI=1S/C20H29F3N4O.HI/c1-14(15-8-5-4-6-9-15)25-19(24-13-18(28)27(2)3)26-17-11-7-10-16(12-17)20(21,22)23;/h4-6,8-9,14,16-17H,7,10-13H2,1-3H3,(H2,24,25,26);1H
InChIKeyPCDIYTGEMQOHHZ-UHFFFAOYSA-N
MW526.39 g/mol
LogP4.11
Rot. Bonds5

About N,N-dimethyl-2-[[(1-phenylethylamino)-[[3-(trifluoromethyl)cyclohexyl]amino]methylidene]amino]acetamide;hydroiodide

N,N-dimethyl-2-[[(1-phenylethylamino)-[[3-(trifluoromethyl)cyclohexyl]amino]methylidene]amino]acetamide;hydroiodide (PubChem CID 110038944) has the molecular formula C20H30F3IN4O and a molecular weight of 526.39 g/mol. Its IUPAC name is N,N-dimethyl-2-[[(1-phenylethylamino)-[[3-(trifluoromethyl)cyclohexyl]amino]methylidene]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[(1-phenylethylamino)-[[3-(trifluoromethyl)cyclohexyl]amino]methylidene]amino]acetamide;hydroiodide
PubChem CID110038944
Molecular FormulaC20H30F3IN4O
Molecular Weight526.39 g/mol
Exact Mass526.14
IUPAC NameN,N-dimethyl-2-[[(1-phenylethylamino)-[[3-(trifluoromethyl)cyclohexyl]amino]methylidene]amino]acetamide;hydroiodide
SMILESCC(N/C(=N\CC(=O)N(C)C)NC1CCCC(C(F)(F)F)C1)c1ccccc1.I
InChIInChI=1S/C20H29F3N4O.HI/c1-14(15-8-5-4-6-9-15)25-19(24-13-18(28)27(2)3)26-17-11-7-10-16(12-17)20(21,22)23;/h4-6,8-9,14,16-17H,7,10-13H2,1-3H3,(H2,24,25,26);1H
InChIKeyPCDIYTGEMQOHHZ-UHFFFAOYSA-N
XLogP4.11
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.39
LogP ≤ 54.11
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze N,N-dimethyl-2-[[(1-phenylethylamino)-[[3-(trifluoromethyl)cyclohexyl]amino]methylidene]amino]acetamide;hydroiodide with MolForge

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Related Compounds

N,N-dimethyl-2-[[[(3-methylsulfanylcyclohexyl)amino]-(1-phenylethylamino)methylidene]amino]acetamide;hydroiodide
CID 110041791
N,N-dimethyl-2-[[(2-phenylsulfanylethylamino)-[[3-(trifluoromethyl)cyclohexyl]amino]methylidene]amino]acetamide;hydroiodide
CID 110038968
2-[[[(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)amino]-(1-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110041413
2-[[[(1-cyclopropylpiperidin-4-yl)amino]-(1-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110038875
2-[[[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]amino]-(1-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110039236
N,N-dimethyl-2-[[(1-phenylethylamino)-[(1-pyridin-2-ylpyrrolidin-3-yl)amino]methylidene]amino]acetamide;hydroiodide
CID 110048990
N,N-dimethyl-2-[[(1-phenylethylamino)-[[1-(2-propan-2-yloxyethyl)piperidin-4-yl]amino]methylidene]amino]acetamide;hydroiodide
CID 110042381
2-[[[1-(2-chlorophenyl)ethylamino]-(cyclopentylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110037834
N,N-dimethyl-2-[[(1-phenylethylamino)-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-ylamino)methylidene]amino]acetamide
CID 110040982
2-[[(2-bicyclo[2.2.1]heptanylamino)-[[3-(trifluoromethyl)cyclohexyl]amino]methylidene]amino]-N,N-dimethylacetamide
CID 110038953
2-[[(cyclopentylamino)-[[1-(1-phenylethyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide
CID 110040928
N,N-dimethyl-2-[[(1-phenylethylamino)-[(2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]methylidene]amino]acetamide;hydroiodide
CID 110041117

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[(1-phenylethylamino)-[[3-(trifluoromethyl)cyclohexyl]amino]methylidene]amino]acetamide;hydroiodide?
The IUPAC name of N,N-dimethyl-2-[[(1-phenylethylamino)-[[3-(trifluoromethyl)cyclohexyl]amino]methylidene]amino]acetamide;hydroiodide (CID 110038944) is N,N-dimethyl-2-[[(1-phenylethylamino)-[[3-(trifluoromethyl)cyclohexyl]amino]methylidene]amino]acetamide;hydroiodide.
What is the SMILES notation for N,N-dimethyl-2-[[(1-phenylethylamino)-[[3-(trifluoromethyl)cyclohexyl]amino]methylidene]amino]acetamide;hydroiodide?
The canonical SMILES for N,N-dimethyl-2-[[(1-phenylethylamino)-[[3-(trifluoromethyl)cyclohexyl]amino]methylidene]amino]acetamide;hydroiodide is CC(N/C(=N\CC(=O)N(C)C)NC1CCCC(C(F)(F)F)C1)c1ccccc1.I.
What is the InChIKey of N,N-dimethyl-2-[[(1-phenylethylamino)-[[3-(trifluoromethyl)cyclohexyl]amino]methylidene]amino]acetamide;hydroiodide?
The InChIKey is PCDIYTGEMQOHHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29F3N4O.HI/c1-14(15-8-5-4-6-9-15)25-19(24-13-18(28)27(2)3)26-17-11-7-10-16(12-17)20(21,22)23;/h4-6,8-9,14,16-17H,7,10-13H2,1-3H3,(H2,24,25,26);1H.
What are the key properties of N,N-dimethyl-2-[[(1-phenylethylamino)-[[3-(trifluoromethyl)cyclohexyl]amino]methylidene]amino]acetamide;hydroiodide?
N,N-dimethyl-2-[[(1-phenylethylamino)-[[3-(trifluoromethyl)cyclohexyl]amino]methylidene]amino]acetamide;hydroiodide has a molecular weight of 526.39 g/mol, XLogP of 4.11, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[(1-phenylethylamino)-[[3-(trifluoromethyl)cyclohexyl]amino]methylidene]amino]acetamide;hydroiodide is sourced from PubChem (CID 110038944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).