N-[2-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]ethyl]cyclohexanecarboxamide

C18H32F3N5O — CID 111914806

IUPACN-[2-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]ethyl]cyclohexanecarboxamide
SMILESCCN/C(=N\CCNC(=O)C1CCCCC1)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C18H32F3N5O/c1-2-22-17(25-15-8-11-26(12-15)13-18(19,20)21)24-10-9-23-16(27)14-6-4-3-5-7-14/h14-15H,2-13H2,1H3,(H,23,27)(H2,22,24,25)
InChIKeyXKIRJMRNZNOCOT-UHFFFAOYSA-N
MW391.48 g/mol
LogP1.87
Rot. Bonds7

About N-[2-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]ethyl]cyclohexanecarboxamide

N-[2-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]ethyl]cyclohexanecarboxamide (PubChem CID 111914806) has the molecular formula C18H32F3N5O and a molecular weight of 391.48 g/mol. Its IUPAC name is N-[2-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]ethyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[2-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]ethyl]cyclohexanecarboxamide
PubChem CID111914806
Molecular FormulaC18H32F3N5O
Molecular Weight391.48 g/mol
Exact Mass391.26
IUPAC NameN-[2-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]ethyl]cyclohexanecarboxamide
SMILESCCN/C(=N\CCNC(=O)C1CCCCC1)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C18H32F3N5O/c1-2-22-17(25-15-8-11-26(12-15)13-18(19,20)21)24-10-9-23-16(27)14-6-4-3-5-7-14/h14-15H,2-13H2,1H3,(H,23,27)(H2,22,24,25)
InChIKeyXKIRJMRNZNOCOT-UHFFFAOYSA-N
XLogP1.87
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]ethyl]cyclohexanecarboxamide;hydroiodide
CID 111919062
1-ethyl-2-(2-ethylsulfonylethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111915409
N-cyclopentyl-3-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]propanamide;hydroiodide
CID 111915886
1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-2-(3,3,3-trifluoropropyl)guanidine
CID 111993889
1-ethyl-2-(4-pyrrolidin-1-ylbutyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111915628
2-[2-[cyclohexyl(methyl)amino]ethyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111915905
2-chloro-N-[2-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]ethyl]benzamide;hydroiodide
CID 111914499
1-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111320910
1-ethyl-2-(2-methylsulfonylethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111915096
2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111915983
N-[2-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]ethyl]-2-hydroxybenzamide;hydroiodide
CID 111994192
N-butan-2-yl-3-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]propanamide;hydroiodide
CID 111914507

Frequently Asked Questions

What is the IUPAC name of N-[2-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]ethyl]cyclohexanecarboxamide?
The IUPAC name of N-[2-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]ethyl]cyclohexanecarboxamide (CID 111914806) is N-[2-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]ethyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[2-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]ethyl]cyclohexanecarboxamide?
The canonical SMILES for N-[2-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]ethyl]cyclohexanecarboxamide is CCN/C(=N\CCNC(=O)C1CCCCC1)NC1CCN(CC(F)(F)F)C1.
What is the InChIKey of N-[2-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]ethyl]cyclohexanecarboxamide?
The InChIKey is XKIRJMRNZNOCOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32F3N5O/c1-2-22-17(25-15-8-11-26(12-15)13-18(19,20)21)24-10-9-23-16(27)14-6-4-3-5-7-14/h14-15H,2-13H2,1H3,(H,23,27)(H2,22,24,25).
What are the key properties of N-[2-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]ethyl]cyclohexanecarboxamide?
N-[2-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]ethyl]cyclohexanecarboxamide has a molecular weight of 391.48 g/mol, XLogP of 1.87, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]ethyl]cyclohexanecarboxamide is sourced from PubChem (CID 111914806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).