2-[[(cyclohexylamino)-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide

C17H30F3N5O — CID 111365875

IUPAC2-[[(cyclohexylamino)-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide
SMILESCN(C)C(=O)C/N=C(/NC1CCCCC1)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C17H30F3N5O/c1-24(2)15(26)10-21-16(22-13-6-4-3-5-7-13)23-14-8-9-25(11-14)12-17(18,19)20/h13-14H,3-12H2,1-2H3,(H2,21,22,23)
InChIKeyKVGPGJLNGLMIHU-UHFFFAOYSA-N
MW377.46 g/mol
LogP1.58
Rot. Bonds5

About 2-[[(cyclohexylamino)-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide

2-[[(cyclohexylamino)-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide (PubChem CID 111365875) has the molecular formula C17H30F3N5O and a molecular weight of 377.46 g/mol. Its IUPAC name is 2-[[(cyclohexylamino)-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[(cyclohexylamino)-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide
PubChem CID111365875
Molecular FormulaC17H30F3N5O
Molecular Weight377.46 g/mol
Exact Mass377.24
IUPAC Name2-[[(cyclohexylamino)-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide
SMILESCN(C)C(=O)C/N=C(/NC1CCCCC1)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C17H30F3N5O/c1-24(2)15(26)10-21-16(22-13-6-4-3-5-7-13)23-14-8-9-25(11-14)12-17(18,19)20/h13-14H,3-12H2,1-2H3,(H2,21,22,23)
InChIKeyKVGPGJLNGLMIHU-UHFFFAOYSA-N
XLogP1.58
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.46
LogP ≤ 51.58
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(cyclohexylamino)-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[(cyclohexylamino)-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide (CID 111365875) is 2-[[(cyclohexylamino)-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[(cyclohexylamino)-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[(cyclohexylamino)-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide is CN(C)C(=O)C/N=C(/NC1CCCCC1)NC1CCN(CC(F)(F)F)C1.
What is the InChIKey of 2-[[(cyclohexylamino)-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide?
The InChIKey is KVGPGJLNGLMIHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30F3N5O/c1-24(2)15(26)10-21-16(22-13-6-4-3-5-7-13)23-14-8-9-25(11-14)12-17(18,19)20/h13-14H,3-12H2,1-2H3,(H2,21,22,23).
What are the key properties of 2-[[(cyclohexylamino)-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide?
2-[[(cyclohexylamino)-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 377.46 g/mol, XLogP of 1.58, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(cyclohexylamino)-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 111365875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).