N-[N'-[(3,5-dichloro-4-hydroxyphenyl)methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide

C20H18Cl2N4O4 — CID 15941577

IUPACN-[N'-[(3,5-dichloro-4-hydroxyphenyl)methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide
SMILESCOc1ccc(-c2noc(C)c2C(=O)N/C(N)=N/Cc2cc(Cl)c(O)c(Cl)c2)cc1
InChIInChI=1S/C20H18Cl2N4O4/c1-10-16(17(26-30-10)12-3-5-13(29-2)6-4-12)19(28)25-20(23)24-9-11-7-14(21)18(27)15(22)8-11/h3-8,27H,9H2,1-2H3,(H3,23,24,25,28)
InChIKeyIUTZBCHOYURBOO-UHFFFAOYSA-N
MW449.29 g/mol
LogP3.92
Rot. Bonds5

About N-[N'-[(3,5-dichloro-4-hydroxyphenyl)methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide

N-[N'-[(3,5-dichloro-4-hydroxyphenyl)methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide (PubChem CID 15941577) has the molecular formula C20H18Cl2N4O4 and a molecular weight of 449.29 g/mol. Its IUPAC name is N-[N'-[(3,5-dichloro-4-hydroxyphenyl)methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[N'-[(3,5-dichloro-4-hydroxyphenyl)methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide
PubChem CID15941577
Molecular FormulaC20H18Cl2N4O4
Molecular Weight449.29 g/mol
Exact Mass448.07
IUPAC NameN-[N'-[(3,5-dichloro-4-hydroxyphenyl)methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide
SMILESCOc1ccc(-c2noc(C)c2C(=O)N/C(N)=N/Cc2cc(Cl)c(O)c(Cl)c2)cc1
InChIInChI=1S/C20H18Cl2N4O4/c1-10-16(17(26-30-10)12-3-5-13(29-2)6-4-12)19(28)25-20(23)24-9-11-7-14(21)18(27)15(22)8-11/h3-8,27H,9H2,1-2H3,(H3,23,24,25,28)
InChIKeyIUTZBCHOYURBOO-UHFFFAOYSA-N
XLogP3.92
TPSA122.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.29
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 N-[N'-[(3,5-dichloro-4-hydroxyphenyl)methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide?
The IUPAC name of N-[N'-[(3,5-dichloro-4-hydroxyphenyl)methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide (CID 15941577) is N-[N'-[(3,5-dichloro-4-hydroxyphenyl)methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-[N'-[(3,5-dichloro-4-hydroxyphenyl)methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-[N'-[(3,5-dichloro-4-hydroxyphenyl)methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide is COc1ccc(-c2noc(C)c2C(=O)N/C(N)=N/Cc2cc(Cl)c(O)c(Cl)c2)cc1.
What is the InChIKey of N-[N'-[(3,5-dichloro-4-hydroxyphenyl)methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide?
The InChIKey is IUTZBCHOYURBOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2N4O4/c1-10-16(17(26-30-10)12-3-5-13(29-2)6-4-12)19(28)25-20(23)24-9-11-7-14(21)18(27)15(22)8-11/h3-8,27H,9H2,1-2H3,(H3,23,24,25,28).
What are the key properties of N-[N'-[(3,5-dichloro-4-hydroxyphenyl)methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide?
N-[N'-[(3,5-dichloro-4-hydroxyphenyl)methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 449.29 g/mol, XLogP of 3.92, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-[(3,5-dichloro-4-hydroxyphenyl)methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 15941577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).