3-cyano-N-[N'-(2-fluoroethyl)carbamimidoyl]-6-hydroxy-2-phenylbenzamide

C17H15FN4O2 — CID 146508021

IUPAC3-cyano-N-[N'-(2-fluoroethyl)carbamimidoyl]-6-hydroxy-2-phenylbenzamide
SMILESN#Cc1ccc(O)c(C(=O)N/C(N)=N/CCF)c1-c1ccccc1
InChIInChI=1S/C17H15FN4O2/c18-8-9-21-17(20)22-16(24)15-13(23)7-6-12(10-19)14(15)11-4-2-1-3-5-11/h1-7,23H,8-9H2,(H3,20,21,22,24)
InChIKeyRCKAKBOMDQYBDN-UHFFFAOYSA-N
MW326.33 g/mol
LogP1.94
Rot. Bonds4

About 3-cyano-N-[N'-(2-fluoroethyl)carbamimidoyl]-6-hydroxy-2-phenylbenzamide

3-cyano-N-[N'-(2-fluoroethyl)carbamimidoyl]-6-hydroxy-2-phenylbenzamide (PubChem CID 146508021) has the molecular formula C17H15FN4O2 and a molecular weight of 326.33 g/mol. Its IUPAC name is 3-cyano-N-[N'-(2-fluoroethyl)carbamimidoyl]-6-hydroxy-2-phenylbenzamide.

Molecular Properties

Compound Name3-cyano-N-[N'-(2-fluoroethyl)carbamimidoyl]-6-hydroxy-2-phenylbenzamide
PubChem CID146508021
Molecular FormulaC17H15FN4O2
Molecular Weight326.33 g/mol
Exact Mass326.12
IUPAC Name3-cyano-N-[N'-(2-fluoroethyl)carbamimidoyl]-6-hydroxy-2-phenylbenzamide
SMILESN#Cc1ccc(O)c(C(=O)N/C(N)=N/CCF)c1-c1ccccc1
InChIInChI=1S/C17H15FN4O2/c18-8-9-21-17(20)22-16(24)15-13(23)7-6-12(10-19)14(15)11-4-2-1-3-5-11/h1-7,23H,8-9H2,(H3,20,21,22,24)
InChIKeyRCKAKBOMDQYBDN-UHFFFAOYSA-N
XLogP1.94
TPSA111.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.33
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[N'-(2-fluoroethyl)carbamimidoyl]-6-hydroxy-2-phenylbenzamide?
The IUPAC name of 3-cyano-N-[N'-(2-fluoroethyl)carbamimidoyl]-6-hydroxy-2-phenylbenzamide (CID 146508021) is 3-cyano-N-[N'-(2-fluoroethyl)carbamimidoyl]-6-hydroxy-2-phenylbenzamide.
What is the SMILES notation for 3-cyano-N-[N'-(2-fluoroethyl)carbamimidoyl]-6-hydroxy-2-phenylbenzamide?
The canonical SMILES for 3-cyano-N-[N'-(2-fluoroethyl)carbamimidoyl]-6-hydroxy-2-phenylbenzamide is N#Cc1ccc(O)c(C(=O)N/C(N)=N/CCF)c1-c1ccccc1.
What is the InChIKey of 3-cyano-N-[N'-(2-fluoroethyl)carbamimidoyl]-6-hydroxy-2-phenylbenzamide?
The InChIKey is RCKAKBOMDQYBDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN4O2/c18-8-9-21-17(20)22-16(24)15-13(23)7-6-12(10-19)14(15)11-4-2-1-3-5-11/h1-7,23H,8-9H2,(H3,20,21,22,24).
What are the key properties of 3-cyano-N-[N'-(2-fluoroethyl)carbamimidoyl]-6-hydroxy-2-phenylbenzamide?
3-cyano-N-[N'-(2-fluoroethyl)carbamimidoyl]-6-hydroxy-2-phenylbenzamide has a molecular weight of 326.33 g/mol, XLogP of 1.94, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[N'-(2-fluoroethyl)carbamimidoyl]-6-hydroxy-2-phenylbenzamide is sourced from PubChem (CID 146508021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).