(E)-2-[N'-(4-chloro-3-fluorophenyl)carbamimidoyl]-3-[(4-hydroxycyclohexyl)amino]prop-2-enamide

C16H20ClFN4O2 — CID 137176655

IUPAC(E)-2-[N'-(4-chloro-3-fluorophenyl)carbamimidoyl]-3-[(4-hydroxycyclohexyl)amino]prop-2-enamide
SMILESNC(=O)C(=C/NC1CCC(O)CC1)/C(N)=N/c1ccc(Cl)c(F)c1
InChIInChI=1S/C16H20ClFN4O2/c17-13-6-3-10(7-14(13)18)22-15(19)12(16(20)24)8-21-9-1-4-11(23)5-2-9/h3,6-9,11,21,23H,1-2,4-5H2,(H2,19,22)(H2,20,24)/b12-8+
InChIKeyJUXAOLUNDCLYQR-XYOKQWHBSA-N
MW354.81 g/mol
LogP1.73
Rot. Bonds5

About (E)-2-[N'-(4-chloro-3-fluorophenyl)carbamimidoyl]-3-[(4-hydroxycyclohexyl)amino]prop-2-enamide

(E)-2-[N'-(4-chloro-3-fluorophenyl)carbamimidoyl]-3-[(4-hydroxycyclohexyl)amino]prop-2-enamide (PubChem CID 137176655) has the molecular formula C16H20ClFN4O2 and a molecular weight of 354.81 g/mol. Its IUPAC name is (E)-2-[N'-(4-chloro-3-fluorophenyl)carbamimidoyl]-3-[(4-hydroxycyclohexyl)amino]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-[N'-(4-chloro-3-fluorophenyl)carbamimidoyl]-3-[(4-hydroxycyclohexyl)amino]prop-2-enamide
PubChem CID137176655
Molecular FormulaC16H20ClFN4O2
Molecular Weight354.81 g/mol
Exact Mass354.13
IUPAC Name(E)-2-[N'-(4-chloro-3-fluorophenyl)carbamimidoyl]-3-[(4-hydroxycyclohexyl)amino]prop-2-enamide
SMILESNC(=O)C(=C/NC1CCC(O)CC1)/C(N)=N/c1ccc(Cl)c(F)c1
InChIInChI=1S/C16H20ClFN4O2/c17-13-6-3-10(7-14(13)18)22-15(19)12(16(20)24)8-21-9-1-4-11(23)5-2-9/h3,6-9,11,21,23H,1-2,4-5H2,(H2,19,22)(H2,20,24)/b12-8+
InChIKeyJUXAOLUNDCLYQR-XYOKQWHBSA-N
XLogP1.73
TPSA113.73 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.81
LogP ≤ 51.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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)-2-[N'-(4-chloro-3-fluorophenyl)carbamimidoyl]-3-[(4-hydroxycyclohexyl)amino]prop-2-enamide?
The IUPAC name of (E)-2-[N'-(4-chloro-3-fluorophenyl)carbamimidoyl]-3-[(4-hydroxycyclohexyl)amino]prop-2-enamide (CID 137176655) is (E)-2-[N'-(4-chloro-3-fluorophenyl)carbamimidoyl]-3-[(4-hydroxycyclohexyl)amino]prop-2-enamide.
What is the SMILES notation for (E)-2-[N'-(4-chloro-3-fluorophenyl)carbamimidoyl]-3-[(4-hydroxycyclohexyl)amino]prop-2-enamide?
The canonical SMILES for (E)-2-[N'-(4-chloro-3-fluorophenyl)carbamimidoyl]-3-[(4-hydroxycyclohexyl)amino]prop-2-enamide is NC(=O)C(=C/NC1CCC(O)CC1)/C(N)=N/c1ccc(Cl)c(F)c1.
What is the InChIKey of (E)-2-[N'-(4-chloro-3-fluorophenyl)carbamimidoyl]-3-[(4-hydroxycyclohexyl)amino]prop-2-enamide?
The InChIKey is JUXAOLUNDCLYQR-XYOKQWHBSA-N. The full InChI is InChI=1S/C16H20ClFN4O2/c17-13-6-3-10(7-14(13)18)22-15(19)12(16(20)24)8-21-9-1-4-11(23)5-2-9/h3,6-9,11,21,23H,1-2,4-5H2,(H2,19,22)(H2,20,24)/b12-8+.
What are the key properties of (E)-2-[N'-(4-chloro-3-fluorophenyl)carbamimidoyl]-3-[(4-hydroxycyclohexyl)amino]prop-2-enamide?
(E)-2-[N'-(4-chloro-3-fluorophenyl)carbamimidoyl]-3-[(4-hydroxycyclohexyl)amino]prop-2-enamide has a molecular weight of 354.81 g/mol, XLogP of 1.73, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[N'-(4-chloro-3-fluorophenyl)carbamimidoyl]-3-[(4-hydroxycyclohexyl)amino]prop-2-enamide is sourced from PubChem (CID 137176655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).