(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-(2,4,6-trimethylphenyl)methanone

C21H31NO — CID 129181407

IUPAC(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-(2,4,6-trimethylphenyl)methanone
SMILESCc1cc(C)c(C(=O)C2=CN(C(C)(C)C)CCC2(C)C)c(C)c1
InChIInChI=1S/C21H31NO/c1-14-11-15(2)18(16(3)12-14)19(23)17-13-22(20(4,5)6)10-9-21(17,7)8/h11-13H,9-10H2,1-8H3
InChIKeyPIVYXXZMBQJGNK-UHFFFAOYSA-N
MW313.49 g/mol
LogP5.21
Rot. Bonds2

About (1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-(2,4,6-trimethylphenyl)methanone

(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-(2,4,6-trimethylphenyl)methanone (PubChem CID 129181407) has the molecular formula C21H31NO and a molecular weight of 313.49 g/mol. Its IUPAC name is (1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-(2,4,6-trimethylphenyl)methanone.

Molecular Properties

Compound Name(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-(2,4,6-trimethylphenyl)methanone
PubChem CID129181407
Molecular FormulaC21H31NO
Molecular Weight313.49 g/mol
Exact Mass313.24
IUPAC Name(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-(2,4,6-trimethylphenyl)methanone
SMILESCc1cc(C)c(C(=O)C2=CN(C(C)(C)C)CCC2(C)C)c(C)c1
InChIInChI=1S/C21H31NO/c1-14-11-15(2)18(16(3)12-14)19(23)17-13-22(20(4,5)6)10-9-21(17,7)8/h11-13H,9-10H2,1-8H3
InChIKeyPIVYXXZMBQJGNK-UHFFFAOYSA-N
XLogP5.21
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.49
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-(2,4,6-trimethylphenyl)methanone?
The IUPAC name of (1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-(2,4,6-trimethylphenyl)methanone (CID 129181407) is (1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-(2,4,6-trimethylphenyl)methanone.
What is the SMILES notation for (1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-(2,4,6-trimethylphenyl)methanone?
The canonical SMILES for (1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-(2,4,6-trimethylphenyl)methanone is Cc1cc(C)c(C(=O)C2=CN(C(C)(C)C)CCC2(C)C)c(C)c1.
What is the InChIKey of (1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-(2,4,6-trimethylphenyl)methanone?
The InChIKey is PIVYXXZMBQJGNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO/c1-14-11-15(2)18(16(3)12-14)19(23)17-13-22(20(4,5)6)10-9-21(17,7)8/h11-13H,9-10H2,1-8H3.
What are the key properties of (1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-(2,4,6-trimethylphenyl)methanone?
(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-(2,4,6-trimethylphenyl)methanone has a molecular weight of 313.49 g/mol, XLogP of 5.21, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-(2,4,6-trimethylphenyl)methanone is sourced from PubChem (CID 129181407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).