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

C23H25Cl2N3O2 — CID 11539587

IUPAC3-(2,6-dichlorophenyl)-N-[4-(diethylamino)phenyl]-5-propyl-1,2-oxazole-4-carboxamide
SMILESCCCc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Nc1ccc(N(CC)CC)cc1
InChIInChI=1S/C23H25Cl2N3O2/c1-4-8-19-21(22(27-30-19)20-17(24)9-7-10-18(20)25)23(29)26-15-11-13-16(14-12-15)28(5-2)6-3/h7,9-14H,4-6,8H2,1-3H3,(H,26,29)
InChIKeyLEMXNVRNBKBRBC-UHFFFAOYSA-N
MW446.38 g/mol
LogP6.70
Rot. Bonds8

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

3-(2,6-dichlorophenyl)-N-[4-(diethylamino)phenyl]-5-propyl-1,2-oxazole-4-carboxamide (PubChem CID 11539587) 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)phenyl]-5-propyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound Name3-(2,6-dichlorophenyl)-N-[4-(diethylamino)phenyl]-5-propyl-1,2-oxazole-4-carboxamide
PubChem CID11539587
Molecular FormulaC23H25Cl2N3O2
Molecular Weight446.38 g/mol
Exact Mass445.13
IUPAC Name3-(2,6-dichlorophenyl)-N-[4-(diethylamino)phenyl]-5-propyl-1,2-oxazole-4-carboxamide
SMILESCCCc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Nc1ccc(N(CC)CC)cc1
InChIInChI=1S/C23H25Cl2N3O2/c1-4-8-19-21(22(27-30-19)20-17(24)9-7-10-18(20)25)23(29)26-15-11-13-16(14-12-15)28(5-2)6-3/h7,9-14H,4-6,8H2,1-3H3,(H,26,29)
InChIKeyLEMXNVRNBKBRBC-UHFFFAOYSA-N
XLogP6.70
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.38
LogP ≤ 56.70
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)phenyl]-5-propyl-1,2-oxazole-4-carboxamide?
The IUPAC name of 3-(2,6-dichlorophenyl)-N-[4-(diethylamino)phenyl]-5-propyl-1,2-oxazole-4-carboxamide (CID 11539587) is 3-(2,6-dichlorophenyl)-N-[4-(diethylamino)phenyl]-5-propyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for 3-(2,6-dichlorophenyl)-N-[4-(diethylamino)phenyl]-5-propyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for 3-(2,6-dichlorophenyl)-N-[4-(diethylamino)phenyl]-5-propyl-1,2-oxazole-4-carboxamide is CCCc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Nc1ccc(N(CC)CC)cc1.
What is the InChIKey of 3-(2,6-dichlorophenyl)-N-[4-(diethylamino)phenyl]-5-propyl-1,2-oxazole-4-carboxamide?
The InChIKey is LEMXNVRNBKBRBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl2N3O2/c1-4-8-19-21(22(27-30-19)20-17(24)9-7-10-18(20)25)23(29)26-15-11-13-16(14-12-15)28(5-2)6-3/h7,9-14H,4-6,8H2,1-3H3,(H,26,29).
What are the key properties of 3-(2,6-dichlorophenyl)-N-[4-(diethylamino)phenyl]-5-propyl-1,2-oxazole-4-carboxamide?
3-(2,6-dichlorophenyl)-N-[4-(diethylamino)phenyl]-5-propyl-1,2-oxazole-4-carboxamide has a molecular weight of 446.38 g/mol, XLogP of 6.70, 8 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)phenyl]-5-propyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 11539587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).