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

C19H20FN5O — CID 51347862

IUPAC(E)-3-[2-(4-carbamimidoyl-3-fluorophenyl)-4-methylphenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide
SMILES[H]/N=C(\N)c1ccc(-c2cc(C)ccc2/C=C(\C)C(=O)N=C(N)N)cc1F
InChIInChI=1S/C19H20FN5O/c1-10-3-4-12(8-11(2)18(26)25-19(23)24)15(7-10)13-5-6-14(17(21)22)16(20)9-13/h3-9H,1-2H3,(H3,21,22)(H4,23,24,25,26)/b11-8+
InChIKeyUCMXIVAVSMFHQK-DHZHZOJOSA-N
MW353.40 g/mol
LogP2.29
Rot. Bonds4

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

(E)-3-[2-(4-carbamimidoyl-3-fluorophenyl)-4-methylphenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide (PubChem CID 51347862) has the molecular formula C19H20FN5O and a molecular weight of 353.40 g/mol. Its IUPAC name is (E)-3-[2-(4-carbamimidoyl-3-fluorophenyl)-4-methylphenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-(4-carbamimidoyl-3-fluorophenyl)-4-methylphenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide
PubChem CID51347862
Molecular FormulaC19H20FN5O
Molecular Weight353.40 g/mol
Exact Mass353.17
IUPAC Name(E)-3-[2-(4-carbamimidoyl-3-fluorophenyl)-4-methylphenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide
SMILES[H]/N=C(\N)c1ccc(-c2cc(C)ccc2/C=C(\C)C(=O)N=C(N)N)cc1F
InChIInChI=1S/C19H20FN5O/c1-10-3-4-12(8-11(2)18(26)25-19(23)24)15(7-10)13-5-6-14(17(21)22)16(20)9-13/h3-9H,1-2H3,(H3,21,22)(H4,23,24,25,26)/b11-8+
InChIKeyUCMXIVAVSMFHQK-DHZHZOJOSA-N
XLogP2.29
TPSA131.34 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 52.29
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 (E)-3-[2-(4-carbamimidoyl-3-fluorophenyl)-4-methylphenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide?
The IUPAC name of (E)-3-[2-(4-carbamimidoyl-3-fluorophenyl)-4-methylphenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide (CID 51347862) is (E)-3-[2-(4-carbamimidoyl-3-fluorophenyl)-4-methylphenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide.
What is the SMILES notation for (E)-3-[2-(4-carbamimidoyl-3-fluorophenyl)-4-methylphenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide?
The canonical SMILES for (E)-3-[2-(4-carbamimidoyl-3-fluorophenyl)-4-methylphenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide is [H]/N=C(\N)c1ccc(-c2cc(C)ccc2/C=C(\C)C(=O)N=C(N)N)cc1F.
What is the InChIKey of (E)-3-[2-(4-carbamimidoyl-3-fluorophenyl)-4-methylphenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide?
The InChIKey is UCMXIVAVSMFHQK-DHZHZOJOSA-N. The full InChI is InChI=1S/C19H20FN5O/c1-10-3-4-12(8-11(2)18(26)25-19(23)24)15(7-10)13-5-6-14(17(21)22)16(20)9-13/h3-9H,1-2H3,(H3,21,22)(H4,23,24,25,26)/b11-8+.
What are the key properties of (E)-3-[2-(4-carbamimidoyl-3-fluorophenyl)-4-methylphenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide?
(E)-3-[2-(4-carbamimidoyl-3-fluorophenyl)-4-methylphenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide has a molecular weight of 353.40 g/mol, XLogP of 2.29, 4 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(4-carbamimidoyl-3-fluorophenyl)-4-methylphenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide is sourced from PubChem (CID 51347862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).