5-acetyl-6-methyl-2-(4-phenylpiperazin-1-yl)pyridin-1-ium-3-carbonitrile

C19H21N4O+ — CID 7035290

IUPAC5-acetyl-6-methyl-2-(4-phenylpiperazin-1-yl)pyridin-1-ium-3-carbonitrile
SMILESCC(=O)c1cc(C#N)c(N2CCN(c3ccccc3)CC2)[nH+]c1C
InChIInChI=1S/C19H20N4O/c1-14-18(15(2)24)12-16(13-20)19(21-14)23-10-8-22(9-11-23)17-6-4-3-5-7-17/h3-7,12H,8-11H2,1-2H3/p+1
InChIKeyOTNVPOXWTBBLNA-UHFFFAOYSA-O
MW321.40 g/mol
LogP2.21
Rot. Bonds3

About 5-acetyl-6-methyl-2-(4-phenylpiperazin-1-yl)pyridin-1-ium-3-carbonitrile

5-acetyl-6-methyl-2-(4-phenylpiperazin-1-yl)pyridin-1-ium-3-carbonitrile (PubChem CID 7035290) has the molecular formula C19H21N4O+ and a molecular weight of 321.40 g/mol. Its IUPAC name is 5-acetyl-6-methyl-2-(4-phenylpiperazin-1-yl)pyridin-1-ium-3-carbonitrile.

Molecular Properties

Compound Name5-acetyl-6-methyl-2-(4-phenylpiperazin-1-yl)pyridin-1-ium-3-carbonitrile
PubChem CID7035290
Molecular FormulaC19H21N4O+
Molecular Weight321.40 g/mol
Exact Mass321.17
IUPAC Name5-acetyl-6-methyl-2-(4-phenylpiperazin-1-yl)pyridin-1-ium-3-carbonitrile
SMILESCC(=O)c1cc(C#N)c(N2CCN(c3ccccc3)CC2)[nH+]c1C
InChIInChI=1S/C19H20N4O/c1-14-18(15(2)24)12-16(13-20)19(21-14)23-10-8-22(9-11-23)17-6-4-3-5-7-17/h3-7,12H,8-11H2,1-2H3/p+1
InChIKeyOTNVPOXWTBBLNA-UHFFFAOYSA-O
XLogP2.21
TPSA61.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-cyano-2-methyl-6-(4-methylpiperazin-4-ium-1-yl)pyridin-1-ium-3-carboxylate
CID 7035292
2-[4-(2-fluorobenzoyl)piperazin-1-yl]-7,8-dimethylquinolin-1-ium-3-carbonitrile
CID 7390661
4-(4-acetylphenyl)-N-(2-cyanophenyl)piperazine-1-carboxamide
CID 113114212
2-bromo-4-(4-phenylpiperazin-1-yl)benzonitrile
CID 107275801
N-(2-cyanophenyl)-2-(4-phenylpiperazin-1-yl)propanamide
CID 46800715
1-(4-phenylpiperazin-1-yl)pentane-1,4-dione
CID 60636215
4-acetyl-2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]benzonitrile
CID 133456181
2-[1-(4-phenyl-1,4-diazepan-1-yl)ethylidene]propanedinitrile
CID 87798940
propan-2-yl 2-(4-phenylpiperazin-1-yl)pyridin-1-ium-3-carboxylate
CID 7037115
2-(4-benzoylpiperazin-1-yl)pyridin-1-ium-3-carbonitrile
CID 6930353
4-acetyl-2-[4-(2-chlorophenyl)piperazin-1-yl]benzonitrile
CID 133465815
methyl 2-(4-phenylpiperazin-1-yl)pyridin-1-ium-3-carboxylate
CID 6987031

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-6-methyl-2-(4-phenylpiperazin-1-yl)pyridin-1-ium-3-carbonitrile?
The IUPAC name of 5-acetyl-6-methyl-2-(4-phenylpiperazin-1-yl)pyridin-1-ium-3-carbonitrile (CID 7035290) is 5-acetyl-6-methyl-2-(4-phenylpiperazin-1-yl)pyridin-1-ium-3-carbonitrile.
What is the SMILES notation for 5-acetyl-6-methyl-2-(4-phenylpiperazin-1-yl)pyridin-1-ium-3-carbonitrile?
The canonical SMILES for 5-acetyl-6-methyl-2-(4-phenylpiperazin-1-yl)pyridin-1-ium-3-carbonitrile is CC(=O)c1cc(C#N)c(N2CCN(c3ccccc3)CC2)[nH+]c1C.
What is the InChIKey of 5-acetyl-6-methyl-2-(4-phenylpiperazin-1-yl)pyridin-1-ium-3-carbonitrile?
The InChIKey is OTNVPOXWTBBLNA-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H20N4O/c1-14-18(15(2)24)12-16(13-20)19(21-14)23-10-8-22(9-11-23)17-6-4-3-5-7-17/h3-7,12H,8-11H2,1-2H3/p+1.
What are the key properties of 5-acetyl-6-methyl-2-(4-phenylpiperazin-1-yl)pyridin-1-ium-3-carbonitrile?
5-acetyl-6-methyl-2-(4-phenylpiperazin-1-yl)pyridin-1-ium-3-carbonitrile has a molecular weight of 321.40 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-6-methyl-2-(4-phenylpiperazin-1-yl)pyridin-1-ium-3-carbonitrile is sourced from PubChem (CID 7035290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).