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

C22H24N4O3 — CID 71455395

IUPACN-[N'-[(3,5-dimethylphenyl)methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide
SMILESCOc1ccc(-c2noc(C)c2C(=O)N/C(N)=N/Cc2cc(C)cc(C)c2)cc1
InChIInChI=1S/C22H24N4O3/c1-13-9-14(2)11-16(10-13)12-24-22(23)25-21(27)19-15(3)29-26-20(19)17-5-7-18(28-4)8-6-17/h5-11H,12H2,1-4H3,(H3,23,24,25,27)
InChIKeyFPLHCSCZSIXVMI-UHFFFAOYSA-N
MW392.46 g/mol
LogP3.52
Rot. Bonds5

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

N-[N'-[(3,5-dimethylphenyl)methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide (PubChem CID 71455395) has the molecular formula C22H24N4O3 and a molecular weight of 392.46 g/mol. Its IUPAC name is N-[N'-[(3,5-dimethylphenyl)methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[N'-[(3,5-dimethylphenyl)methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide
PubChem CID71455395
Molecular FormulaC22H24N4O3
Molecular Weight392.46 g/mol
Exact Mass392.18
IUPAC NameN-[N'-[(3,5-dimethylphenyl)methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide
SMILESCOc1ccc(-c2noc(C)c2C(=O)N/C(N)=N/Cc2cc(C)cc(C)c2)cc1
InChIInChI=1S/C22H24N4O3/c1-13-9-14(2)11-16(10-13)12-24-22(23)25-21(27)19-15(3)29-26-20(19)17-5-7-18(28-4)8-6-17/h5-11H,12H2,1-4H3,(H3,23,24,25,27)
InChIKeyFPLHCSCZSIXVMI-UHFFFAOYSA-N
XLogP3.52
TPSA102.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 53.52
H-Bond Donors ≤ 52
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 N-[N'-[(3,5-dimethylphenyl)methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide?
The IUPAC name of N-[N'-[(3,5-dimethylphenyl)methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide (CID 71455395) is N-[N'-[(3,5-dimethylphenyl)methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-[N'-[(3,5-dimethylphenyl)methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-[N'-[(3,5-dimethylphenyl)methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide is COc1ccc(-c2noc(C)c2C(=O)N/C(N)=N/Cc2cc(C)cc(C)c2)cc1.
What is the InChIKey of N-[N'-[(3,5-dimethylphenyl)methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide?
The InChIKey is FPLHCSCZSIXVMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3/c1-13-9-14(2)11-16(10-13)12-24-22(23)25-21(27)19-15(3)29-26-20(19)17-5-7-18(28-4)8-6-17/h5-11H,12H2,1-4H3,(H3,23,24,25,27).
What are the key properties of N-[N'-[(3,5-dimethylphenyl)methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide?
N-[N'-[(3,5-dimethylphenyl)methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 392.46 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-[(3,5-dimethylphenyl)methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 71455395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).