2-[[(cyclopentylamino)-[[3-(trifluoromethyl)cyclohexyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C17H30F3IN4O — CID 110038942

IUPAC2-[[(cyclopentylamino)-[[3-(trifluoromethyl)cyclohexyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCN(C)C(=O)C/N=C(\NC1CCCC1)NC1CCCC(C(F)(F)F)C1.I
InChIInChI=1S/C17H29F3N4O.HI/c1-24(2)15(25)11-21-16(22-13-7-3-4-8-13)23-14-9-5-6-12(10-14)17(18,19)20;/h12-14H,3-11H2,1-2H3,(H2,21,22,23);1H
InChIKeyAOWSEKVWEWHWRQ-UHFFFAOYSA-N
MW490.35 g/mol
LogP3.29
Rot. Bonds4

About 2-[[(cyclopentylamino)-[[3-(trifluoromethyl)cyclohexyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[(cyclopentylamino)-[[3-(trifluoromethyl)cyclohexyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110038942) has the molecular formula C17H30F3IN4O and a molecular weight of 490.35 g/mol. Its IUPAC name is 2-[[(cyclopentylamino)-[[3-(trifluoromethyl)cyclohexyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[(cyclopentylamino)-[[3-(trifluoromethyl)cyclohexyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID110038942
Molecular FormulaC17H30F3IN4O
Molecular Weight490.35 g/mol
Exact Mass490.14
IUPAC Name2-[[(cyclopentylamino)-[[3-(trifluoromethyl)cyclohexyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCN(C)C(=O)C/N=C(\NC1CCCC1)NC1CCCC(C(F)(F)F)C1.I
InChIInChI=1S/C17H29F3N4O.HI/c1-24(2)15(25)11-21-16(22-13-7-3-4-8-13)23-14-9-5-6-12(10-14)17(18,19)20;/h12-14H,3-11H2,1-2H3,(H2,21,22,23);1H
InChIKeyAOWSEKVWEWHWRQ-UHFFFAOYSA-N
XLogP3.29
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.35
LogP ≤ 53.29
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(cyclopentylamino)-[[3-(trifluoromethyl)cyclohexyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[(cyclopentylamino)-[[3-(trifluoromethyl)cyclohexyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 110038942) is 2-[[(cyclopentylamino)-[[3-(trifluoromethyl)cyclohexyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[(cyclopentylamino)-[[3-(trifluoromethyl)cyclohexyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[(cyclopentylamino)-[[3-(trifluoromethyl)cyclohexyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CN(C)C(=O)C/N=C(\NC1CCCC1)NC1CCCC(C(F)(F)F)C1.I.
What is the InChIKey of 2-[[(cyclopentylamino)-[[3-(trifluoromethyl)cyclohexyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is AOWSEKVWEWHWRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29F3N4O.HI/c1-24(2)15(25)11-21-16(22-13-7-3-4-8-13)23-14-9-5-6-12(10-14)17(18,19)20;/h12-14H,3-11H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 2-[[(cyclopentylamino)-[[3-(trifluoromethyl)cyclohexyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[(cyclopentylamino)-[[3-(trifluoromethyl)cyclohexyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 490.35 g/mol, XLogP of 3.29, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(cyclopentylamino)-[[3-(trifluoromethyl)cyclohexyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110038942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).