3-(2,6-dichlorophenyl)-N-[4-[ethyl(propyl)amino]phenyl]-5-methyl-1,2-oxazole-4-carboxamide

C22H23Cl2N3O2 — CID 11582836

IUPAC3-(2,6-dichlorophenyl)-N-[4-[ethyl(propyl)amino]phenyl]-5-methyl-1,2-oxazole-4-carboxamide
SMILESCCCN(CC)c1ccc(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)cc1
InChIInChI=1S/C22H23Cl2N3O2/c1-4-13-27(5-2)16-11-9-15(10-12-16)25-22(28)19-14(3)29-26-21(19)20-17(23)7-6-8-18(20)24/h6-12H,4-5,13H2,1-3H3,(H,25,28)
InChIKeySWDZLOFGNHDGGH-UHFFFAOYSA-N
MW432.35 g/mol
LogP6.45
Rot. Bonds7

About 3-(2,6-dichlorophenyl)-N-[4-[ethyl(propyl)amino]phenyl]-5-methyl-1,2-oxazole-4-carboxamide

3-(2,6-dichlorophenyl)-N-[4-[ethyl(propyl)amino]phenyl]-5-methyl-1,2-oxazole-4-carboxamide (PubChem CID 11582836) has the molecular formula C22H23Cl2N3O2 and a molecular weight of 432.35 g/mol. Its IUPAC name is 3-(2,6-dichlorophenyl)-N-[4-[ethyl(propyl)amino]phenyl]-5-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound Name3-(2,6-dichlorophenyl)-N-[4-[ethyl(propyl)amino]phenyl]-5-methyl-1,2-oxazole-4-carboxamide
PubChem CID11582836
Molecular FormulaC22H23Cl2N3O2
Molecular Weight432.35 g/mol
Exact Mass431.12
IUPAC Name3-(2,6-dichlorophenyl)-N-[4-[ethyl(propyl)amino]phenyl]-5-methyl-1,2-oxazole-4-carboxamide
SMILESCCCN(CC)c1ccc(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)cc1
InChIInChI=1S/C22H23Cl2N3O2/c1-4-13-27(5-2)16-11-9-15(10-12-16)25-22(28)19-14(3)29-26-21(19)20-17(23)7-6-8-18(20)24/h6-12H,4-5,13H2,1-3H3,(H,25,28)
InChIKeySWDZLOFGNHDGGH-UHFFFAOYSA-N
XLogP6.45
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.35
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dichlorophenyl)-N-[4-[ethyl(propyl)amino]phenyl]-5-methyl-1,2-oxazole-4-carboxamide?
The IUPAC name of 3-(2,6-dichlorophenyl)-N-[4-[ethyl(propyl)amino]phenyl]-5-methyl-1,2-oxazole-4-carboxamide (CID 11582836) is 3-(2,6-dichlorophenyl)-N-[4-[ethyl(propyl)amino]phenyl]-5-methyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for 3-(2,6-dichlorophenyl)-N-[4-[ethyl(propyl)amino]phenyl]-5-methyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for 3-(2,6-dichlorophenyl)-N-[4-[ethyl(propyl)amino]phenyl]-5-methyl-1,2-oxazole-4-carboxamide is CCCN(CC)c1ccc(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)cc1.
What is the InChIKey of 3-(2,6-dichlorophenyl)-N-[4-[ethyl(propyl)amino]phenyl]-5-methyl-1,2-oxazole-4-carboxamide?
The InChIKey is SWDZLOFGNHDGGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2N3O2/c1-4-13-27(5-2)16-11-9-15(10-12-16)25-22(28)19-14(3)29-26-21(19)20-17(23)7-6-8-18(20)24/h6-12H,4-5,13H2,1-3H3,(H,25,28).
What are the key properties of 3-(2,6-dichlorophenyl)-N-[4-[ethyl(propyl)amino]phenyl]-5-methyl-1,2-oxazole-4-carboxamide?
3-(2,6-dichlorophenyl)-N-[4-[ethyl(propyl)amino]phenyl]-5-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 432.35 g/mol, XLogP of 6.45, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dichlorophenyl)-N-[4-[ethyl(propyl)amino]phenyl]-5-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 11582836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).