(E)-N'-(4-chloro-3-fluorophenyl)-3-(cyclohexylamino)-2-formylprop-2-enimidamide

C16H19ClFN3O — CID 137176804

IUPAC(E)-N'-(4-chloro-3-fluorophenyl)-3-(cyclohexylamino)-2-formylprop-2-enimidamide
SMILESNC(=N\c1ccc(Cl)c(F)c1)/C(C=O)=C\NC1CCCCC1
InChIInChI=1S/C16H19ClFN3O/c17-14-7-6-13(8-15(14)18)21-16(19)11(10-22)9-20-12-4-2-1-3-5-12/h6-10,12,20H,1-5H2,(H2,19,21)/b11-9-
InChIKeyITJBGWDJHAHMJX-LUAWRHEFSA-N
MW323.80 g/mol
LogP3.47
Rot. Bonds5

About (E)-N'-(4-chloro-3-fluorophenyl)-3-(cyclohexylamino)-2-formylprop-2-enimidamide

(E)-N'-(4-chloro-3-fluorophenyl)-3-(cyclohexylamino)-2-formylprop-2-enimidamide (PubChem CID 137176804) has the molecular formula C16H19ClFN3O and a molecular weight of 323.80 g/mol. Its IUPAC name is (E)-N'-(4-chloro-3-fluorophenyl)-3-(cyclohexylamino)-2-formylprop-2-enimidamide.

Molecular Properties

Compound Name(E)-N'-(4-chloro-3-fluorophenyl)-3-(cyclohexylamino)-2-formylprop-2-enimidamide
PubChem CID137176804
Molecular FormulaC16H19ClFN3O
Molecular Weight323.80 g/mol
Exact Mass323.12
IUPAC Name(E)-N'-(4-chloro-3-fluorophenyl)-3-(cyclohexylamino)-2-formylprop-2-enimidamide
SMILESNC(=N\c1ccc(Cl)c(F)c1)/C(C=O)=C\NC1CCCCC1
InChIInChI=1S/C16H19ClFN3O/c17-14-7-6-13(8-15(14)18)21-16(19)11(10-22)9-20-12-4-2-1-3-5-12/h6-10,12,20H,1-5H2,(H2,19,21)/b11-9-
InChIKeyITJBGWDJHAHMJX-LUAWRHEFSA-N
XLogP3.47
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.80
LogP ≤ 53.47
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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Frequently Asked Questions

What is the IUPAC name of (E)-N'-(4-chloro-3-fluorophenyl)-3-(cyclohexylamino)-2-formylprop-2-enimidamide?
The IUPAC name of (E)-N'-(4-chloro-3-fluorophenyl)-3-(cyclohexylamino)-2-formylprop-2-enimidamide (CID 137176804) is (E)-N'-(4-chloro-3-fluorophenyl)-3-(cyclohexylamino)-2-formylprop-2-enimidamide.
What is the SMILES notation for (E)-N'-(4-chloro-3-fluorophenyl)-3-(cyclohexylamino)-2-formylprop-2-enimidamide?
The canonical SMILES for (E)-N'-(4-chloro-3-fluorophenyl)-3-(cyclohexylamino)-2-formylprop-2-enimidamide is NC(=N\c1ccc(Cl)c(F)c1)/C(C=O)=C\NC1CCCCC1.
What is the InChIKey of (E)-N'-(4-chloro-3-fluorophenyl)-3-(cyclohexylamino)-2-formylprop-2-enimidamide?
The InChIKey is ITJBGWDJHAHMJX-LUAWRHEFSA-N. The full InChI is InChI=1S/C16H19ClFN3O/c17-14-7-6-13(8-15(14)18)21-16(19)11(10-22)9-20-12-4-2-1-3-5-12/h6-10,12,20H,1-5H2,(H2,19,21)/b11-9-.
What are the key properties of (E)-N'-(4-chloro-3-fluorophenyl)-3-(cyclohexylamino)-2-formylprop-2-enimidamide?
(E)-N'-(4-chloro-3-fluorophenyl)-3-(cyclohexylamino)-2-formylprop-2-enimidamide has a molecular weight of 323.80 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N'-(4-chloro-3-fluorophenyl)-3-(cyclohexylamino)-2-formylprop-2-enimidamide is sourced from PubChem (CID 137176804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).