3-(3-carbamimidoylphenyl)-N-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

C18H18N6O2 — CID 21218691

IUPAC3-(3-carbamimidoylphenyl)-N-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILES[H]/N=C(\N)c1ccc(NC(=O)C2CC(c3cccc(/C(N)=N/[H])c3)=NO2)cc1
InChIInChI=1S/C18H18N6O2/c19-16(20)10-4-6-13(7-5-10)23-18(25)15-9-14(24-26-15)11-2-1-3-12(8-11)17(21)22/h1-8,15H,9H2,(H3,19,20)(H3,21,22)(H,23,25)
InChIKeyHHTSDLZRISJTJP-UHFFFAOYSA-N
MW350.38 g/mol
LogP1.39
Rot. Bonds5

About 3-(3-carbamimidoylphenyl)-N-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

3-(3-carbamimidoylphenyl)-N-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 21218691) has the molecular formula C18H18N6O2 and a molecular weight of 350.38 g/mol. Its IUPAC name is 3-(3-carbamimidoylphenyl)-N-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name3-(3-carbamimidoylphenyl)-N-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID21218691
Molecular FormulaC18H18N6O2
Molecular Weight350.38 g/mol
Exact Mass350.15
IUPAC Name3-(3-carbamimidoylphenyl)-N-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILES[H]/N=C(\N)c1ccc(NC(=O)C2CC(c3cccc(/C(N)=N/[H])c3)=NO2)cc1
InChIInChI=1S/C18H18N6O2/c19-16(20)10-4-6-13(7-5-10)23-18(25)15-9-14(24-26-15)11-2-1-3-12(8-11)17(21)22/h1-8,15H,9H2,(H3,19,20)(H3,21,22)(H,23,25)
InChIKeyHHTSDLZRISJTJP-UHFFFAOYSA-N
XLogP1.39
TPSA150.43 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 51.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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-(3-carbamimidoylphenyl)-N-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of 3-(3-carbamimidoylphenyl)-N-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 21218691) is 3-(3-carbamimidoylphenyl)-N-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for 3-(3-carbamimidoylphenyl)-N-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for 3-(3-carbamimidoylphenyl)-N-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is [H]/N=C(\N)c1ccc(NC(=O)C2CC(c3cccc(/C(N)=N/[H])c3)=NO2)cc1.
What is the InChIKey of 3-(3-carbamimidoylphenyl)-N-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is HHTSDLZRISJTJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O2/c19-16(20)10-4-6-13(7-5-10)23-18(25)15-9-14(24-26-15)11-2-1-3-12(8-11)17(21)22/h1-8,15H,9H2,(H3,19,20)(H3,21,22)(H,23,25).
What are the key properties of 3-(3-carbamimidoylphenyl)-N-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
3-(3-carbamimidoylphenyl)-N-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 350.38 g/mol, XLogP of 1.39, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-carbamimidoylphenyl)-N-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 21218691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).