N-[[6-butyl-1-[2-(2-cyanophenyl)phenyl]-4-methyl-2-oxo-3-pyridinyl]methyl]-N-methylacetamide

C27H29N3O2 — CID 67880624

IUPACN-[[6-butyl-1-[2-(2-cyanophenyl)phenyl]-4-methyl-2-oxo-3-pyridinyl]methyl]-N-methylacetamide
SMILESCCCCc1cc(C)c(CN(C)C(C)=O)c(=O)n1-c1ccccc1-c1ccccc1C#N
InChIInChI=1S/C27H29N3O2/c1-5-6-12-22-16-19(2)25(18-29(4)20(3)31)27(32)30(22)26-15-10-9-14-24(26)23-13-8-7-11-21(23)17-28/h7-11,13-16H,5-6,12,18H2,1-4H3
InChIKeySXDCJZYJACNYIO-UHFFFAOYSA-N
MW427.55 g/mol
LogP5.01
Rot. Bonds7

About N-[[6-butyl-1-[2-(2-cyanophenyl)phenyl]-4-methyl-2-oxo-3-pyridinyl]methyl]-N-methylacetamide

N-[[6-butyl-1-[2-(2-cyanophenyl)phenyl]-4-methyl-2-oxo-3-pyridinyl]methyl]-N-methylacetamide (PubChem CID 67880624) has the molecular formula C27H29N3O2 and a molecular weight of 427.55 g/mol. Its IUPAC name is N-[[6-butyl-1-[2-(2-cyanophenyl)phenyl]-4-methyl-2-oxo-3-pyridinyl]methyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[[6-butyl-1-[2-(2-cyanophenyl)phenyl]-4-methyl-2-oxo-3-pyridinyl]methyl]-N-methylacetamide
PubChem CID67880624
Molecular FormulaC27H29N3O2
Molecular Weight427.55 g/mol
Exact Mass427.23
IUPAC NameN-[[6-butyl-1-[2-(2-cyanophenyl)phenyl]-4-methyl-2-oxo-3-pyridinyl]methyl]-N-methylacetamide
SMILESCCCCc1cc(C)c(CN(C)C(C)=O)c(=O)n1-c1ccccc1-c1ccccc1C#N
InChIInChI=1S/C27H29N3O2/c1-5-6-12-22-16-19(2)25(18-29(4)20(3)31)27(32)30(22)26-15-10-9-14-24(26)23-13-8-7-11-21(23)17-28/h7-11,13-16H,5-6,12,18H2,1-4H3
InChIKeySXDCJZYJACNYIO-UHFFFAOYSA-N
XLogP5.01
TPSA66.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.55
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[6-butyl-1-[2-(2-cyanophenyl)phenyl]-4-methyl-2-oxo-3-pyridinyl]methyl]-1,1-dimethylurea
CID 67880622
6-butyl-1-[2-(2-cyanophenyl)phenyl]-4-methyl-2-oxopyridine-3-carbonitrile
CID 67880667
2-[2-(3-amino-6-butyl-4-methyl-2-oxo-1-pyridinyl)phenyl]benzonitrile
CID 67880621
2-[2-[3-(benzylamino)-6-butyl-4-methyl-2-oxo-1-pyridinyl]phenyl]benzonitrile
CID 67880663
6-butyl-4-methyl-2-oxo-1-[2-[2-(2H-tetrazol-5-yl)phenyl]phenyl]pyridine-3-carbonitrile
CID 67880660
2-[2-[(2-butyl-4-hydroxy-6-oxo-1-pyridinyl)methyl]phenyl]benzonitrile
CID 67870902
6-butyl-1-[[4-(2-cyanophenyl)phenyl]methyl]-N,N-dimethyl-2-oxopyridine-3-carboxamide
CID 19012366
2-[4-[[1-(1,3-benzodioxol-5-yl)-4-butyl-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 57460592
1-butyl-3-[[6-butyl-1-[[4-(2-cyanophenyl)phenyl]methyl]-2-oxo-3-pyridinyl]methyl]-1-methylurea
CID 67828196
2-[6-[(4-butyl-2-methyl-6-oxo-1-pyrimidin-2-ylpyrimidin-5-yl)methyl]-3-pyridinyl]benzonitrile
CID 67979511
2-[4-[[6-butyl-3-(hydroxymethyl)-2-oxo-1-pyridinyl]methyl]phenyl]benzonitrile
CID 19012411
2-[4-[(6-butyl-2-oxo-3-piperidin-1-yl-1-pyridinyl)methyl]phenyl]benzonitrile
CID 19012386

Frequently Asked Questions

What is the IUPAC name of N-[[6-butyl-1-[2-(2-cyanophenyl)phenyl]-4-methyl-2-oxo-3-pyridinyl]methyl]-N-methylacetamide?
The IUPAC name of N-[[6-butyl-1-[2-(2-cyanophenyl)phenyl]-4-methyl-2-oxo-3-pyridinyl]methyl]-N-methylacetamide (CID 67880624) is N-[[6-butyl-1-[2-(2-cyanophenyl)phenyl]-4-methyl-2-oxo-3-pyridinyl]methyl]-N-methylacetamide.
What is the SMILES notation for N-[[6-butyl-1-[2-(2-cyanophenyl)phenyl]-4-methyl-2-oxo-3-pyridinyl]methyl]-N-methylacetamide?
The canonical SMILES for N-[[6-butyl-1-[2-(2-cyanophenyl)phenyl]-4-methyl-2-oxo-3-pyridinyl]methyl]-N-methylacetamide is CCCCc1cc(C)c(CN(C)C(C)=O)c(=O)n1-c1ccccc1-c1ccccc1C#N.
What is the InChIKey of N-[[6-butyl-1-[2-(2-cyanophenyl)phenyl]-4-methyl-2-oxo-3-pyridinyl]methyl]-N-methylacetamide?
The InChIKey is SXDCJZYJACNYIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O2/c1-5-6-12-22-16-19(2)25(18-29(4)20(3)31)27(32)30(22)26-15-10-9-14-24(26)23-13-8-7-11-21(23)17-28/h7-11,13-16H,5-6,12,18H2,1-4H3.
What are the key properties of N-[[6-butyl-1-[2-(2-cyanophenyl)phenyl]-4-methyl-2-oxo-3-pyridinyl]methyl]-N-methylacetamide?
N-[[6-butyl-1-[2-(2-cyanophenyl)phenyl]-4-methyl-2-oxo-3-pyridinyl]methyl]-N-methylacetamide has a molecular weight of 427.55 g/mol, XLogP of 5.01, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-butyl-1-[2-(2-cyanophenyl)phenyl]-4-methyl-2-oxo-3-pyridinyl]methyl]-N-methylacetamide is sourced from PubChem (CID 67880624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).