(4R,5S)-N,N-diethyl-5-methyl-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole-4-carboxamide

C18H26N2O2 — CID 100963125

IUPAC(4R,5S)-N,N-diethyl-5-methyl-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole-4-carboxamide
SMILESCCN(CC)C(=O)[C@@H]1C(c2c(C)cc(C)cc2C)=NO[C@H]1C
InChIInChI=1S/C18H26N2O2/c1-7-20(8-2)18(21)16-14(6)22-19-17(16)15-12(4)9-11(3)10-13(15)5/h9-10,14,16H,7-8H2,1-6H3/t14-,16-/m0/s1
InChIKeyQGEVOAURTUKTIX-HOCLYGCPSA-N
MW302.42 g/mol
LogP3.22
Rot. Bonds4

About (4R,5S)-N,N-diethyl-5-methyl-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole-4-carboxamide

(4R,5S)-N,N-diethyl-5-methyl-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole-4-carboxamide (PubChem CID 100963125) has the molecular formula C18H26N2O2 and a molecular weight of 302.42 g/mol. Its IUPAC name is (4R,5S)-N,N-diethyl-5-methyl-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound Name(4R,5S)-N,N-diethyl-5-methyl-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole-4-carboxamide
PubChem CID100963125
Molecular FormulaC18H26N2O2
Molecular Weight302.42 g/mol
Exact Mass302.20
IUPAC Name(4R,5S)-N,N-diethyl-5-methyl-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole-4-carboxamide
SMILESCCN(CC)C(=O)[C@@H]1C(c2c(C)cc(C)cc2C)=NO[C@H]1C
InChIInChI=1S/C18H26N2O2/c1-7-20(8-2)18(21)16-14(6)22-19-17(16)15-12(4)9-11(3)10-13(15)5/h9-10,14,16H,7-8H2,1-6H3/t14-,16-/m0/s1
InChIKeyQGEVOAURTUKTIX-HOCLYGCPSA-N
XLogP3.22
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-N,N-diethyl-5-methyl-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole-4-carboxamide?
The IUPAC name of (4R,5S)-N,N-diethyl-5-methyl-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole-4-carboxamide (CID 100963125) is (4R,5S)-N,N-diethyl-5-methyl-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole-4-carboxamide.
What is the SMILES notation for (4R,5S)-N,N-diethyl-5-methyl-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole-4-carboxamide?
The canonical SMILES for (4R,5S)-N,N-diethyl-5-methyl-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole-4-carboxamide is CCN(CC)C(=O)[C@@H]1C(c2c(C)cc(C)cc2C)=NO[C@H]1C.
What is the InChIKey of (4R,5S)-N,N-diethyl-5-methyl-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole-4-carboxamide?
The InChIKey is QGEVOAURTUKTIX-HOCLYGCPSA-N. The full InChI is InChI=1S/C18H26N2O2/c1-7-20(8-2)18(21)16-14(6)22-19-17(16)15-12(4)9-11(3)10-13(15)5/h9-10,14,16H,7-8H2,1-6H3/t14-,16-/m0/s1.
What are the key properties of (4R,5S)-N,N-diethyl-5-methyl-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole-4-carboxamide?
(4R,5S)-N,N-diethyl-5-methyl-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole-4-carboxamide has a molecular weight of 302.42 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-N,N-diethyl-5-methyl-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 100963125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).