(E)-3-(cyclohexylamino)-2-formyl-N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]prop-2-enimidamide

C18H22F3N3O2 — CID 144556416

IUPAC(E)-3-(cyclohexylamino)-2-formyl-N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]prop-2-enimidamide
SMILESNC(=N\c1ccc(C(O)C(F)(F)F)cc1)/C(C=O)=C\NC1CCCCC1
InChIInChI=1S/C18H22F3N3O2/c19-18(20,21)16(26)12-6-8-15(9-7-12)24-17(22)13(11-25)10-23-14-4-2-1-3-5-14/h6-11,14,16,23,26H,1-5H2,(H2,22,24)/b13-10-
InChIKeyKGUACBAVAQNTOJ-RAXLEYEMSA-N
MW369.39 g/mol
LogP3.28
Rot. Bonds6

About (E)-3-(cyclohexylamino)-2-formyl-N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]prop-2-enimidamide

(E)-3-(cyclohexylamino)-2-formyl-N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]prop-2-enimidamide (PubChem CID 144556416) has the molecular formula C18H22F3N3O2 and a molecular weight of 369.39 g/mol. Its IUPAC name is (E)-3-(cyclohexylamino)-2-formyl-N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]prop-2-enimidamide.

Molecular Properties

Compound Name(E)-3-(cyclohexylamino)-2-formyl-N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]prop-2-enimidamide
PubChem CID144556416
Molecular FormulaC18H22F3N3O2
Molecular Weight369.39 g/mol
Exact Mass369.17
IUPAC Name(E)-3-(cyclohexylamino)-2-formyl-N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]prop-2-enimidamide
SMILESNC(=N\c1ccc(C(O)C(F)(F)F)cc1)/C(C=O)=C\NC1CCCCC1
InChIInChI=1S/C18H22F3N3O2/c19-18(20,21)16(26)12-6-8-15(9-7-12)24-17(22)13(11-25)10-23-14-4-2-1-3-5-14/h6-11,14,16,23,26H,1-5H2,(H2,22,24)/b13-10-
InChIKeyKGUACBAVAQNTOJ-RAXLEYEMSA-N
XLogP3.28
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.39
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'}

Analyze (E)-3-(cyclohexylamino)-2-formyl-N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]prop-2-enimidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-(cyclohexylamino)-2-formyl-N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]prop-2-enimidamide?
The IUPAC name of (E)-3-(cyclohexylamino)-2-formyl-N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]prop-2-enimidamide (CID 144556416) is (E)-3-(cyclohexylamino)-2-formyl-N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]prop-2-enimidamide.
What is the SMILES notation for (E)-3-(cyclohexylamino)-2-formyl-N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]prop-2-enimidamide?
The canonical SMILES for (E)-3-(cyclohexylamino)-2-formyl-N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]prop-2-enimidamide is NC(=N\c1ccc(C(O)C(F)(F)F)cc1)/C(C=O)=C\NC1CCCCC1.
What is the InChIKey of (E)-3-(cyclohexylamino)-2-formyl-N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]prop-2-enimidamide?
The InChIKey is KGUACBAVAQNTOJ-RAXLEYEMSA-N. The full InChI is InChI=1S/C18H22F3N3O2/c19-18(20,21)16(26)12-6-8-15(9-7-12)24-17(22)13(11-25)10-23-14-4-2-1-3-5-14/h6-11,14,16,23,26H,1-5H2,(H2,22,24)/b13-10-.
What are the key properties of (E)-3-(cyclohexylamino)-2-formyl-N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]prop-2-enimidamide?
(E)-3-(cyclohexylamino)-2-formyl-N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]prop-2-enimidamide has a molecular weight of 369.39 g/mol, XLogP of 3.28, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(cyclohexylamino)-2-formyl-N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]prop-2-enimidamide is sourced from PubChem (CID 144556416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).