3-[2-(4-carbamimidoyl-3-fluorophenyl)phenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide

C18H18FN5O — CID 76705022

IUPAC3-[2-(4-carbamimidoyl-3-fluorophenyl)phenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide
SMILES[H]/N=C(\N)c1ccc(-c2ccccc2C=C(C)C(=O)N=C(N)N)cc1F
InChIInChI=1S/C18H18FN5O/c1-10(17(25)24-18(22)23)8-11-4-2-3-5-13(11)12-6-7-14(16(20)21)15(19)9-12/h2-9H,1H3,(H3,20,21)(H4,22,23,24,25)
InChIKeyAPWKUVZRQYJARS-UHFFFAOYSA-N
MW339.37 g/mol
LogP1.98
Rot. Bonds4

About 3-[2-(4-carbamimidoyl-3-fluorophenyl)phenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide

3-[2-(4-carbamimidoyl-3-fluorophenyl)phenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide (PubChem CID 76705022) has the molecular formula C18H18FN5O and a molecular weight of 339.37 g/mol. Its IUPAC name is 3-[2-(4-carbamimidoyl-3-fluorophenyl)phenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide.

Molecular Properties

Compound Name3-[2-(4-carbamimidoyl-3-fluorophenyl)phenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide
PubChem CID76705022
Molecular FormulaC18H18FN5O
Molecular Weight339.37 g/mol
Exact Mass339.15
IUPAC Name3-[2-(4-carbamimidoyl-3-fluorophenyl)phenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide
SMILES[H]/N=C(\N)c1ccc(-c2ccccc2C=C(C)C(=O)N=C(N)N)cc1F
InChIInChI=1S/C18H18FN5O/c1-10(17(25)24-18(22)23)8-11-4-2-3-5-13(11)12-6-7-14(16(20)21)15(19)9-12/h2-9H,1H3,(H3,20,21)(H4,22,23,24,25)
InChIKeyAPWKUVZRQYJARS-UHFFFAOYSA-N
XLogP1.98
TPSA131.34 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 51.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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 3-[2-(4-carbamimidoyl-3-fluorophenyl)phenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide?
The IUPAC name of 3-[2-(4-carbamimidoyl-3-fluorophenyl)phenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide (CID 76705022) is 3-[2-(4-carbamimidoyl-3-fluorophenyl)phenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide.
What is the SMILES notation for 3-[2-(4-carbamimidoyl-3-fluorophenyl)phenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide?
The canonical SMILES for 3-[2-(4-carbamimidoyl-3-fluorophenyl)phenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide is [H]/N=C(\N)c1ccc(-c2ccccc2C=C(C)C(=O)N=C(N)N)cc1F.
What is the InChIKey of 3-[2-(4-carbamimidoyl-3-fluorophenyl)phenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide?
The InChIKey is APWKUVZRQYJARS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN5O/c1-10(17(25)24-18(22)23)8-11-4-2-3-5-13(11)12-6-7-14(16(20)21)15(19)9-12/h2-9H,1H3,(H3,20,21)(H4,22,23,24,25).
What are the key properties of 3-[2-(4-carbamimidoyl-3-fluorophenyl)phenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide?
3-[2-(4-carbamimidoyl-3-fluorophenyl)phenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide has a molecular weight of 339.37 g/mol, XLogP of 1.98, 4 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-carbamimidoyl-3-fluorophenyl)phenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide is sourced from PubChem (CID 76705022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).