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

C23H25Cl2N3O3 — CID 11503585

IUPAC3-(2,6-dichlorophenyl)-N-[4-(diethylamino)phenyl]-5-(3-hydroxypropyl)-1,2-oxazole-4-carboxamide
SMILESCCN(CC)c1ccc(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2CCCO)cc1
InChIInChI=1S/C23H25Cl2N3O3/c1-3-28(4-2)16-12-10-15(11-13-16)26-23(30)21-19(9-6-14-29)31-27-22(21)20-17(24)7-5-8-18(20)25/h5,7-8,10-13,29H,3-4,6,9,14H2,1-2H3,(H,26,30)
InChIKeyOVMIYQOFRFRTAP-UHFFFAOYSA-N
MW462.38 g/mol
LogP5.67
Rot. Bonds9

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

3-(2,6-dichlorophenyl)-N-[4-(diethylamino)phenyl]-5-(3-hydroxypropyl)-1,2-oxazole-4-carboxamide (PubChem CID 11503585) has the molecular formula C23H25Cl2N3O3 and a molecular weight of 462.38 g/mol. Its IUPAC name is 3-(2,6-dichlorophenyl)-N-[4-(diethylamino)phenyl]-5-(3-hydroxypropyl)-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound Name3-(2,6-dichlorophenyl)-N-[4-(diethylamino)phenyl]-5-(3-hydroxypropyl)-1,2-oxazole-4-carboxamide
PubChem CID11503585
Molecular FormulaC23H25Cl2N3O3
Molecular Weight462.38 g/mol
Exact Mass461.13
IUPAC Name3-(2,6-dichlorophenyl)-N-[4-(diethylamino)phenyl]-5-(3-hydroxypropyl)-1,2-oxazole-4-carboxamide
SMILESCCN(CC)c1ccc(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2CCCO)cc1
InChIInChI=1S/C23H25Cl2N3O3/c1-3-28(4-2)16-12-10-15(11-13-16)26-23(30)21-19(9-6-14-29)31-27-22(21)20-17(24)7-5-8-18(20)25/h5,7-8,10-13,29H,3-4,6,9,14H2,1-2H3,(H,26,30)
InChIKeyOVMIYQOFRFRTAP-UHFFFAOYSA-N
XLogP5.67
TPSA78.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.38
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-(2,6-Dichloro-phenyl)-5-methyl-isoxazol-4-yl]-piperidin-1-yl-methanone
CID 743794
1-{[3-(2,6-Dichlorophenyl)-5-methylisoxazol-4-yl]carbonyl}indoline
CID 1160933
3-(2-chlorophenyl)-N-[4-(diethylamino)phenyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 1221269
3-(2-chloro-6-fluorophenyl)-N-(2-iodophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 1343287
3-(2-chlorophenyl)-5-methyl-N-[4-(propan-2-yl)phenyl]-1,2-oxazole-4-carboxamide
CID 1241573
N-benzyl-3-(2,6-dichlorophenyl)-N,5-dimethyl-1,2-oxazole-4-carboxamide
CID 1368511
N-(2-carbamoylphenyl)-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 987751
N-(5-chloro-2-methylphenyl)-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 1015763
1-{[3-(2-Chlorophenyl)-5-methyl-4-isoxazolyl]carbonyl}-4-phenylpiperazine
CID 1050462
3-(2-chloro-6-fluorophenyl)-N-(2-fluoro-5-methylphenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 1868174
3-(2,6-dichlorophenyl)-5-methyl-N-[3-(4-morpholinyl)propyl]-4-isoxazolecarboxamide
CID 2163945
3-(2-chlorophenyl)-5-methyl-N-(1-phenylethyl)-4-isoxazolecarboxamide
CID 2788459

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dichlorophenyl)-N-[4-(diethylamino)phenyl]-5-(3-hydroxypropyl)-1,2-oxazole-4-carboxamide?
The IUPAC name of 3-(2,6-dichlorophenyl)-N-[4-(diethylamino)phenyl]-5-(3-hydroxypropyl)-1,2-oxazole-4-carboxamide (CID 11503585) is 3-(2,6-dichlorophenyl)-N-[4-(diethylamino)phenyl]-5-(3-hydroxypropyl)-1,2-oxazole-4-carboxamide.
What is the SMILES notation for 3-(2,6-dichlorophenyl)-N-[4-(diethylamino)phenyl]-5-(3-hydroxypropyl)-1,2-oxazole-4-carboxamide?
The canonical SMILES for 3-(2,6-dichlorophenyl)-N-[4-(diethylamino)phenyl]-5-(3-hydroxypropyl)-1,2-oxazole-4-carboxamide is CCN(CC)c1ccc(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2CCCO)cc1.
What is the InChIKey of 3-(2,6-dichlorophenyl)-N-[4-(diethylamino)phenyl]-5-(3-hydroxypropyl)-1,2-oxazole-4-carboxamide?
The InChIKey is OVMIYQOFRFRTAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl2N3O3/c1-3-28(4-2)16-12-10-15(11-13-16)26-23(30)21-19(9-6-14-29)31-27-22(21)20-17(24)7-5-8-18(20)25/h5,7-8,10-13,29H,3-4,6,9,14H2,1-2H3,(H,26,30).
What are the key properties of 3-(2,6-dichlorophenyl)-N-[4-(diethylamino)phenyl]-5-(3-hydroxypropyl)-1,2-oxazole-4-carboxamide?
3-(2,6-dichlorophenyl)-N-[4-(diethylamino)phenyl]-5-(3-hydroxypropyl)-1,2-oxazole-4-carboxamide has a molecular weight of 462.38 g/mol, XLogP of 5.67, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dichlorophenyl)-N-[4-(diethylamino)phenyl]-5-(3-hydroxypropyl)-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 11503585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).