(E)-3-(cyclohexylamino)-2-formyl-N'-[4-(2,2,2-trifluoroethyl)phenyl]prop-2-enimidamide

C18H22F3N3O — CID 137176820

IUPAC(E)-3-(cyclohexylamino)-2-formyl-N'-[4-(2,2,2-trifluoroethyl)phenyl]prop-2-enimidamide
SMILESNC(=N\c1ccc(CC(F)(F)F)cc1)/C(C=O)=C\NC1CCCCC1
InChIInChI=1S/C18H22F3N3O/c19-18(20,21)10-13-6-8-16(9-7-13)24-17(22)14(12-25)11-23-15-4-2-1-3-5-15/h6-9,11-12,15,23H,1-5,10H2,(H2,22,24)/b14-11-
InChIKeyFTGVVFWRSCDDJD-KAMYIIQDSA-N
MW353.39 g/mol
LogP3.79
Rot. Bonds6

About (E)-3-(cyclohexylamino)-2-formyl-N'-[4-(2,2,2-trifluoroethyl)phenyl]prop-2-enimidamide

(E)-3-(cyclohexylamino)-2-formyl-N'-[4-(2,2,2-trifluoroethyl)phenyl]prop-2-enimidamide (PubChem CID 137176820) has the molecular formula C18H22F3N3O and a molecular weight of 353.39 g/mol. Its IUPAC name is (E)-3-(cyclohexylamino)-2-formyl-N'-[4-(2,2,2-trifluoroethyl)phenyl]prop-2-enimidamide.

Molecular Properties

Compound Name(E)-3-(cyclohexylamino)-2-formyl-N'-[4-(2,2,2-trifluoroethyl)phenyl]prop-2-enimidamide
PubChem CID137176820
Molecular FormulaC18H22F3N3O
Molecular Weight353.39 g/mol
Exact Mass353.17
IUPAC Name(E)-3-(cyclohexylamino)-2-formyl-N'-[4-(2,2,2-trifluoroethyl)phenyl]prop-2-enimidamide
SMILESNC(=N\c1ccc(CC(F)(F)F)cc1)/C(C=O)=C\NC1CCCCC1
InChIInChI=1S/C18H22F3N3O/c19-18(20,21)10-13-6-8-16(9-7-13)24-17(22)14(12-25)11-23-15-4-2-1-3-5-15/h6-9,11-12,15,23H,1-5,10H2,(H2,22,24)/b14-11-
InChIKeyFTGVVFWRSCDDJD-KAMYIIQDSA-N
XLogP3.79
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.39
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-(cyclohexylamino)-2-oxo-N'-[4-(2,2,2-trifluoroethyl)phenyl]-1H-pyridine-3-carboximidamide
CID 137152937
N'-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide
CID 137156300
(E)-3-[(4-oxocyclohexyl)amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176648
(E)-3-(cyclohexylamino)-2-[N'-[4-(2,2,2-trifluoroethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176685
(E)-3-[(4-hydroxycyclohexyl)amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176692
(E)-3-[[(1S)-2-cyanocyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176700
(E)-3-(cyclohexylamino)-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176703
(E)-3-[[(1S,2S,4S)-2-cyano-4-(dimethylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176712
(E)-3-[(4-hydroxycyclohexyl)amino]-2-[N'-[4-(2,2,2-trifluoroethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176729
(E)-3-[[(1S,2S,4R)-4-(cyclopropylamino)-2-methylcyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176741
(E)-3-[(2-cyanocyclohexyl)amino]-2-formyl-N'-[4-(1,1,1-trifluoropropan-2-yl)phenyl]prop-2-enimidamide
CID 137176759
(E)-3-(cyclohexylamino)-2-[N'-[4-(1-fluoro-2-methylpropan-2-yl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176775

Frequently Asked Questions

What is the IUPAC name of (E)-3-(cyclohexylamino)-2-formyl-N'-[4-(2,2,2-trifluoroethyl)phenyl]prop-2-enimidamide?
The IUPAC name of (E)-3-(cyclohexylamino)-2-formyl-N'-[4-(2,2,2-trifluoroethyl)phenyl]prop-2-enimidamide (CID 137176820) is (E)-3-(cyclohexylamino)-2-formyl-N'-[4-(2,2,2-trifluoroethyl)phenyl]prop-2-enimidamide.
What is the SMILES notation for (E)-3-(cyclohexylamino)-2-formyl-N'-[4-(2,2,2-trifluoroethyl)phenyl]prop-2-enimidamide?
The canonical SMILES for (E)-3-(cyclohexylamino)-2-formyl-N'-[4-(2,2,2-trifluoroethyl)phenyl]prop-2-enimidamide is NC(=N\c1ccc(CC(F)(F)F)cc1)/C(C=O)=C\NC1CCCCC1.
What is the InChIKey of (E)-3-(cyclohexylamino)-2-formyl-N'-[4-(2,2,2-trifluoroethyl)phenyl]prop-2-enimidamide?
The InChIKey is FTGVVFWRSCDDJD-KAMYIIQDSA-N. The full InChI is InChI=1S/C18H22F3N3O/c19-18(20,21)10-13-6-8-16(9-7-13)24-17(22)14(12-25)11-23-15-4-2-1-3-5-15/h6-9,11-12,15,23H,1-5,10H2,(H2,22,24)/b14-11-.
What are the key properties of (E)-3-(cyclohexylamino)-2-formyl-N'-[4-(2,2,2-trifluoroethyl)phenyl]prop-2-enimidamide?
(E)-3-(cyclohexylamino)-2-formyl-N'-[4-(2,2,2-trifluoroethyl)phenyl]prop-2-enimidamide has a molecular weight of 353.39 g/mol, XLogP of 3.79, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(cyclohexylamino)-2-formyl-N'-[4-(2,2,2-trifluoroethyl)phenyl]prop-2-enimidamide is sourced from PubChem (CID 137176820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).