2-[3-benzoyl-5-(3,4-dihydropyridin-6-yl)-2,6-dimethyl-4-(2-methylphenyl)phenyl]acetamide

C29H28N2O2 — CID 91155308

IUPAC2-[3-benzoyl-5-(3,4-dihydropyridin-6-yl)-2,6-dimethyl-4-(2-methylphenyl)phenyl]acetamide
SMILESCc1ccccc1-c1c(C(=O)c2ccccc2)c(C)c(CC(N)=O)c(C)c1C1=CCCC=N1
InChIInChI=1S/C29H28N2O2/c1-18-11-7-8-14-22(18)28-26(24-15-9-10-16-31-24)19(2)23(17-25(30)32)20(3)27(28)29(33)21-12-5-4-6-13-21/h4-8,11-16H,9-10,17H2,1-3H3,(H2,30,32)
InChIKeyBFZKLJPMOHCLFC-UHFFFAOYSA-N
MW436.56 g/mol
LogP5.74
Rot. Bonds6

About 2-[3-benzoyl-5-(3,4-dihydropyridin-6-yl)-2,6-dimethyl-4-(2-methylphenyl)phenyl]acetamide

2-[3-benzoyl-5-(3,4-dihydropyridin-6-yl)-2,6-dimethyl-4-(2-methylphenyl)phenyl]acetamide (PubChem CID 91155308) has the molecular formula C29H28N2O2 and a molecular weight of 436.56 g/mol. Its IUPAC name is 2-[3-benzoyl-5-(3,4-dihydropyridin-6-yl)-2,6-dimethyl-4-(2-methylphenyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[3-benzoyl-5-(3,4-dihydropyridin-6-yl)-2,6-dimethyl-4-(2-methylphenyl)phenyl]acetamide
PubChem CID91155308
Molecular FormulaC29H28N2O2
Molecular Weight436.56 g/mol
Exact Mass436.22
IUPAC Name2-[3-benzoyl-5-(3,4-dihydropyridin-6-yl)-2,6-dimethyl-4-(2-methylphenyl)phenyl]acetamide
SMILESCc1ccccc1-c1c(C(=O)c2ccccc2)c(C)c(CC(N)=O)c(C)c1C1=CCCC=N1
InChIInChI=1S/C29H28N2O2/c1-18-11-7-8-14-22(18)28-26(24-15-9-10-16-31-24)19(2)23(17-25(30)32)20(3)27(28)29(33)21-12-5-4-6-13-21/h4-8,11-16H,9-10,17H2,1-3H3,(H2,30,32)
InChIKeyBFZKLJPMOHCLFC-UHFFFAOYSA-N
XLogP5.74
TPSA72.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.56
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-benzoyl-5-(3,4-dihydropyridin-6-yl)-2,6-dimethyl-4-(2-methylphenyl)phenyl]acetamide?
The IUPAC name of 2-[3-benzoyl-5-(3,4-dihydropyridin-6-yl)-2,6-dimethyl-4-(2-methylphenyl)phenyl]acetamide (CID 91155308) is 2-[3-benzoyl-5-(3,4-dihydropyridin-6-yl)-2,6-dimethyl-4-(2-methylphenyl)phenyl]acetamide.
What is the SMILES notation for 2-[3-benzoyl-5-(3,4-dihydropyridin-6-yl)-2,6-dimethyl-4-(2-methylphenyl)phenyl]acetamide?
The canonical SMILES for 2-[3-benzoyl-5-(3,4-dihydropyridin-6-yl)-2,6-dimethyl-4-(2-methylphenyl)phenyl]acetamide is Cc1ccccc1-c1c(C(=O)c2ccccc2)c(C)c(CC(N)=O)c(C)c1C1=CCCC=N1.
What is the InChIKey of 2-[3-benzoyl-5-(3,4-dihydropyridin-6-yl)-2,6-dimethyl-4-(2-methylphenyl)phenyl]acetamide?
The InChIKey is BFZKLJPMOHCLFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O2/c1-18-11-7-8-14-22(18)28-26(24-15-9-10-16-31-24)19(2)23(17-25(30)32)20(3)27(28)29(33)21-12-5-4-6-13-21/h4-8,11-16H,9-10,17H2,1-3H3,(H2,30,32).
What are the key properties of 2-[3-benzoyl-5-(3,4-dihydropyridin-6-yl)-2,6-dimethyl-4-(2-methylphenyl)phenyl]acetamide?
2-[3-benzoyl-5-(3,4-dihydropyridin-6-yl)-2,6-dimethyl-4-(2-methylphenyl)phenyl]acetamide has a molecular weight of 436.56 g/mol, XLogP of 5.74, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-benzoyl-5-(3,4-dihydropyridin-6-yl)-2,6-dimethyl-4-(2-methylphenyl)phenyl]acetamide is sourced from PubChem (CID 91155308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).