3-(2,6-dichlorophenyl)-N-[4-(diethylamino)-2-ethylphenyl]-5-methyl-1,2-oxazole-4-carboxamide

C23H25Cl2N3O2 — CID 11669486

IUPAC3-(2,6-dichlorophenyl)-N-[4-(diethylamino)-2-ethylphenyl]-5-methyl-1,2-oxazole-4-carboxamide
SMILESCCc1cc(N(CC)CC)ccc1NC(=O)c1c(-c2c(Cl)cccc2Cl)noc1C
InChIInChI=1S/C23H25Cl2N3O2/c1-5-15-13-16(28(6-2)7-3)11-12-19(15)26-23(29)20-14(4)30-27-22(20)21-17(24)9-8-10-18(21)25/h8-13H,5-7H2,1-4H3,(H,26,29)
InChIKeyWJVRDNKNCJMNLW-UHFFFAOYSA-N
MW446.38 g/mol
LogP6.62
Rot. Bonds7

About 3-(2,6-dichlorophenyl)-N-[4-(diethylamino)-2-ethylphenyl]-5-methyl-1,2-oxazole-4-carboxamide

3-(2,6-dichlorophenyl)-N-[4-(diethylamino)-2-ethylphenyl]-5-methyl-1,2-oxazole-4-carboxamide (PubChem CID 11669486) has the molecular formula C23H25Cl2N3O2 and a molecular weight of 446.38 g/mol. Its IUPAC name is 3-(2,6-dichlorophenyl)-N-[4-(diethylamino)-2-ethylphenyl]-5-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound Name3-(2,6-dichlorophenyl)-N-[4-(diethylamino)-2-ethylphenyl]-5-methyl-1,2-oxazole-4-carboxamide
PubChem CID11669486
Molecular FormulaC23H25Cl2N3O2
Molecular Weight446.38 g/mol
Exact Mass445.13
IUPAC Name3-(2,6-dichlorophenyl)-N-[4-(diethylamino)-2-ethylphenyl]-5-methyl-1,2-oxazole-4-carboxamide
SMILESCCc1cc(N(CC)CC)ccc1NC(=O)c1c(-c2c(Cl)cccc2Cl)noc1C
InChIInChI=1S/C23H25Cl2N3O2/c1-5-15-13-16(28(6-2)7-3)11-12-19(15)26-23(29)20-14(4)30-27-22(20)21-17(24)9-8-10-18(21)25/h8-13H,5-7H2,1-4H3,(H,26,29)
InChIKeyWJVRDNKNCJMNLW-UHFFFAOYSA-N
XLogP6.62
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.38
LogP ≤ 56.62
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-(diethylamino)-2-ethylphenyl]-5-methyl-1,2-oxazole-4-carboxamide?
The IUPAC name of 3-(2,6-dichlorophenyl)-N-[4-(diethylamino)-2-ethylphenyl]-5-methyl-1,2-oxazole-4-carboxamide (CID 11669486) is 3-(2,6-dichlorophenyl)-N-[4-(diethylamino)-2-ethylphenyl]-5-methyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for 3-(2,6-dichlorophenyl)-N-[4-(diethylamino)-2-ethylphenyl]-5-methyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for 3-(2,6-dichlorophenyl)-N-[4-(diethylamino)-2-ethylphenyl]-5-methyl-1,2-oxazole-4-carboxamide is CCc1cc(N(CC)CC)ccc1NC(=O)c1c(-c2c(Cl)cccc2Cl)noc1C.
What is the InChIKey of 3-(2,6-dichlorophenyl)-N-[4-(diethylamino)-2-ethylphenyl]-5-methyl-1,2-oxazole-4-carboxamide?
The InChIKey is WJVRDNKNCJMNLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl2N3O2/c1-5-15-13-16(28(6-2)7-3)11-12-19(15)26-23(29)20-14(4)30-27-22(20)21-17(24)9-8-10-18(21)25/h8-13H,5-7H2,1-4H3,(H,26,29).
What are the key properties of 3-(2,6-dichlorophenyl)-N-[4-(diethylamino)-2-ethylphenyl]-5-methyl-1,2-oxazole-4-carboxamide?
3-(2,6-dichlorophenyl)-N-[4-(diethylamino)-2-ethylphenyl]-5-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 446.38 g/mol, XLogP of 6.62, 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-(diethylamino)-2-ethylphenyl]-5-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 11669486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).