3-[3-(4-carbamimidoylphenyl)-1,2-oxazol-5-yl]-4-methoxybenzenecarboximidamide;dihydrochloride

C18H19Cl2N5O2 — CID 16659163

IUPAC3-[3-(4-carbamimidoylphenyl)-1,2-oxazol-5-yl]-4-methoxybenzenecarboximidamide;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1ccc(-c2cc(-c3cc(/C(N)=N/[H])ccc3OC)on2)cc1
InChIInChI=1S/C18H17N5O2.2ClH/c1-24-15-7-6-12(18(21)22)8-13(15)16-9-14(23-25-16)10-2-4-11(5-3-10)17(19)20;;/h2-9H,1H3,(H3,19,20)(H3,21,22);2*1H
InChIKeyNGNDGMKTRASEHL-UHFFFAOYSA-N
MW408.29 g/mol
LogP3.43
Rot. Bonds5

About 3-[3-(4-carbamimidoylphenyl)-1,2-oxazol-5-yl]-4-methoxybenzenecarboximidamide;dihydrochloride

3-[3-(4-carbamimidoylphenyl)-1,2-oxazol-5-yl]-4-methoxybenzenecarboximidamide;dihydrochloride (PubChem CID 16659163) has the molecular formula C18H19Cl2N5O2 and a molecular weight of 408.29 g/mol. Its IUPAC name is 3-[3-(4-carbamimidoylphenyl)-1,2-oxazol-5-yl]-4-methoxybenzenecarboximidamide;dihydrochloride.

Molecular Properties

Compound Name3-[3-(4-carbamimidoylphenyl)-1,2-oxazol-5-yl]-4-methoxybenzenecarboximidamide;dihydrochloride
PubChem CID16659163
Molecular FormulaC18H19Cl2N5O2
Molecular Weight408.29 g/mol
Exact Mass407.09
IUPAC Name3-[3-(4-carbamimidoylphenyl)-1,2-oxazol-5-yl]-4-methoxybenzenecarboximidamide;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1ccc(-c2cc(-c3cc(/C(N)=N/[H])ccc3OC)on2)cc1
InChIInChI=1S/C18H17N5O2.2ClH/c1-24-15-7-6-12(18(21)22)8-13(15)16-9-14(23-25-16)10-2-4-11(5-3-10)17(19)20;;/h2-9H,1H3,(H3,19,20)(H3,21,22);2*1H
InChIKeyNGNDGMKTRASEHL-UHFFFAOYSA-N
XLogP3.43
TPSA135.00 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.29
LogP ≤ 53.43
H-Bond Donors ≤ 54
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-(4-carbamimidoylphenyl)-1,2-oxazol-5-yl]-4-methoxybenzenecarboximidamide;dihydrochloride?
The IUPAC name of 3-[3-(4-carbamimidoylphenyl)-1,2-oxazol-5-yl]-4-methoxybenzenecarboximidamide;dihydrochloride (CID 16659163) is 3-[3-(4-carbamimidoylphenyl)-1,2-oxazol-5-yl]-4-methoxybenzenecarboximidamide;dihydrochloride.
What is the SMILES notation for 3-[3-(4-carbamimidoylphenyl)-1,2-oxazol-5-yl]-4-methoxybenzenecarboximidamide;dihydrochloride?
The canonical SMILES for 3-[3-(4-carbamimidoylphenyl)-1,2-oxazol-5-yl]-4-methoxybenzenecarboximidamide;dihydrochloride is Cl.Cl.[H]/N=C(\N)c1ccc(-c2cc(-c3cc(/C(N)=N/[H])ccc3OC)on2)cc1.
What is the InChIKey of 3-[3-(4-carbamimidoylphenyl)-1,2-oxazol-5-yl]-4-methoxybenzenecarboximidamide;dihydrochloride?
The InChIKey is NGNDGMKTRASEHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O2.2ClH/c1-24-15-7-6-12(18(21)22)8-13(15)16-9-14(23-25-16)10-2-4-11(5-3-10)17(19)20;;/h2-9H,1H3,(H3,19,20)(H3,21,22);2*1H.
What are the key properties of 3-[3-(4-carbamimidoylphenyl)-1,2-oxazol-5-yl]-4-methoxybenzenecarboximidamide;dihydrochloride?
3-[3-(4-carbamimidoylphenyl)-1,2-oxazol-5-yl]-4-methoxybenzenecarboximidamide;dihydrochloride has a molecular weight of 408.29 g/mol, XLogP of 3.43, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-carbamimidoylphenyl)-1,2-oxazol-5-yl]-4-methoxybenzenecarboximidamide;dihydrochloride is sourced from PubChem (CID 16659163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).