2-[[(2,4-dimethylphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N,N-diethyl-1,3-oxazole-4-carboxamide

C25H30FN3O2 — CID 42833129

IUPAC2-[[(2,4-dimethylphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N,N-diethyl-1,3-oxazole-4-carboxamide
SMILESCCN(CC)C(=O)c1coc(CN(Cc2ccc(F)cc2)Cc2ccc(C)cc2C)n1
InChIInChI=1S/C25H30FN3O2/c1-5-29(6-2)25(30)23-17-31-24(27-23)16-28(14-20-8-11-22(26)12-9-20)15-21-10-7-18(3)13-19(21)4/h7-13,17H,5-6,14-16H2,1-4H3
InChIKeyYOGJHNKOPOZRQB-UHFFFAOYSA-N
MW423.53 g/mol
LogP5.11
Rot. Bonds9

About 2-[[(2,4-dimethylphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N,N-diethyl-1,3-oxazole-4-carboxamide

2-[[(2,4-dimethylphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N,N-diethyl-1,3-oxazole-4-carboxamide (PubChem CID 42833129) has the molecular formula C25H30FN3O2 and a molecular weight of 423.53 g/mol. Its IUPAC name is 2-[[(2,4-dimethylphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N,N-diethyl-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[[(2,4-dimethylphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N,N-diethyl-1,3-oxazole-4-carboxamide
PubChem CID42833129
Molecular FormulaC25H30FN3O2
Molecular Weight423.53 g/mol
Exact Mass423.23
IUPAC Name2-[[(2,4-dimethylphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N,N-diethyl-1,3-oxazole-4-carboxamide
SMILESCCN(CC)C(=O)c1coc(CN(Cc2ccc(F)cc2)Cc2ccc(C)cc2C)n1
InChIInChI=1S/C25H30FN3O2/c1-5-29(6-2)25(30)23-17-31-24(27-23)16-28(14-20-8-11-22(26)12-9-20)15-21-10-7-18(3)13-19(21)4/h7-13,17H,5-6,14-16H2,1-4H3
InChIKeyYOGJHNKOPOZRQB-UHFFFAOYSA-N
XLogP5.11
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.53
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2,4-dimethylphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N,N-diethyl-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[[(2,4-dimethylphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N,N-diethyl-1,3-oxazole-4-carboxamide (CID 42833129) is 2-[[(2,4-dimethylphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N,N-diethyl-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-[[(2,4-dimethylphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N,N-diethyl-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[[(2,4-dimethylphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N,N-diethyl-1,3-oxazole-4-carboxamide is CCN(CC)C(=O)c1coc(CN(Cc2ccc(F)cc2)Cc2ccc(C)cc2C)n1.
What is the InChIKey of 2-[[(2,4-dimethylphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N,N-diethyl-1,3-oxazole-4-carboxamide?
The InChIKey is YOGJHNKOPOZRQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN3O2/c1-5-29(6-2)25(30)23-17-31-24(27-23)16-28(14-20-8-11-22(26)12-9-20)15-21-10-7-18(3)13-19(21)4/h7-13,17H,5-6,14-16H2,1-4H3.
What are the key properties of 2-[[(2,4-dimethylphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N,N-diethyl-1,3-oxazole-4-carboxamide?
2-[[(2,4-dimethylphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N,N-diethyl-1,3-oxazole-4-carboxamide has a molecular weight of 423.53 g/mol, XLogP of 5.11, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2,4-dimethylphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N,N-diethyl-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 42833129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).