2-[[(butan-2-ylamino)-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C15H29F3IN5O — CID 111545244

IUPAC2-[[(butan-2-ylamino)-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCC(C)N/C(=N\CC(=O)N(C)C)NC1CCN(CC(F)(F)F)C1.I
InChIInChI=1S/C15H28F3N5O.HI/c1-5-11(2)20-14(19-8-13(24)22(3)4)21-12-6-7-23(9-12)10-15(16,17)18;/h11-12H,5-10H2,1-4H3,(H2,19,20,21);1H
InChIKeyMQHZFYAVRHAGAY-UHFFFAOYSA-N
MW479.33 g/mol
LogP1.66
Rot. Bonds6

About 2-[[(butan-2-ylamino)-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[(butan-2-ylamino)-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 111545244) has the molecular formula C15H29F3IN5O and a molecular weight of 479.33 g/mol. Its IUPAC name is 2-[[(butan-2-ylamino)-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[(butan-2-ylamino)-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID111545244
Molecular FormulaC15H29F3IN5O
Molecular Weight479.33 g/mol
Exact Mass479.14
IUPAC Name2-[[(butan-2-ylamino)-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCC(C)N/C(=N\CC(=O)N(C)C)NC1CCN(CC(F)(F)F)C1.I
InChIInChI=1S/C15H28F3N5O.HI/c1-5-11(2)20-14(19-8-13(24)22(3)4)21-12-6-7-23(9-12)10-15(16,17)18;/h11-12H,5-10H2,1-4H3,(H2,19,20,21);1H
InChIKeyMQHZFYAVRHAGAY-UHFFFAOYSA-N
XLogP1.66
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.33
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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Related Compounds

N,N-dimethyl-2-[[(2-methylpropylamino)-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]acetamide;hydroiodide
CID 111777826
2-[[(butan-2-ylamino)-(cyclopropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 119115450
N,N-dimethyl-2-[[(2-methylsulfanylethylamino)-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]acetamide;hydroiodide
CID 111907240
2-[[(butan-2-ylamino)-[[1-(2-propan-2-yloxyethyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110042433
2-[[(butan-2-ylamino)-[(1-cyclopentylpiperidin-4-yl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110039430
2-[[(butan-2-ylamino)-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110039276
2-ethyl-1-(5-methylhexan-2-yl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111204010
N-butan-2-yl-3-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]propanamide;hydroiodide
CID 111914507
2-[[(butan-2-ylamino)-(cyclopent-3-en-1-ylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110047238
2-[[(butan-2-ylamino)-[[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide
CID 110050048
2-[[(butan-2-ylamino)-[(3-methylcyclohexyl)amino]methylidene]amino]-N,N-dimethylacetamide
CID 110039577
2-[[(butan-2-ylamino)-[(2-methylcyclopropyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111545230

Frequently Asked Questions

What is the IUPAC name of 2-[[(butan-2-ylamino)-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[(butan-2-ylamino)-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 111545244) is 2-[[(butan-2-ylamino)-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[(butan-2-ylamino)-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[(butan-2-ylamino)-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CCC(C)N/C(=N\CC(=O)N(C)C)NC1CCN(CC(F)(F)F)C1.I.
What is the InChIKey of 2-[[(butan-2-ylamino)-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is MQHZFYAVRHAGAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28F3N5O.HI/c1-5-11(2)20-14(19-8-13(24)22(3)4)21-12-6-7-23(9-12)10-15(16,17)18;/h11-12H,5-10H2,1-4H3,(H2,19,20,21);1H.
What are the key properties of 2-[[(butan-2-ylamino)-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[(butan-2-ylamino)-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 479.33 g/mol, XLogP of 1.66, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(butan-2-ylamino)-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 111545244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).