4-acetyl-2-[4-[5-[(dimethylamino)methyl]-2-pyridinyl]piperazin-1-yl]benzonitrile

C21H25N5O — CID 133457756

IUPAC4-acetyl-2-[4-[5-[(dimethylamino)methyl]-2-pyridinyl]piperazin-1-yl]benzonitrile
SMILESCC(=O)c1ccc(C#N)c(N2CCN(c3ccc(CN(C)C)cn3)CC2)c1
InChIInChI=1S/C21H25N5O/c1-16(27)18-5-6-19(13-22)20(12-18)25-8-10-26(11-9-25)21-7-4-17(14-23-21)15-24(2)3/h4-7,12,14H,8-11,15H2,1-3H3
InChIKeyDASWDANZGCHNFF-UHFFFAOYSA-N
MW363.47 g/mol
LogP2.54
Rot. Bonds5

About 4-acetyl-2-[4-[5-[(dimethylamino)methyl]-2-pyridinyl]piperazin-1-yl]benzonitrile

4-acetyl-2-[4-[5-[(dimethylamino)methyl]-2-pyridinyl]piperazin-1-yl]benzonitrile (PubChem CID 133457756) has the molecular formula C21H25N5O and a molecular weight of 363.47 g/mol. Its IUPAC name is 4-acetyl-2-[4-[5-[(dimethylamino)methyl]-2-pyridinyl]piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-acetyl-2-[4-[5-[(dimethylamino)methyl]-2-pyridinyl]piperazin-1-yl]benzonitrile
PubChem CID133457756
Molecular FormulaC21H25N5O
Molecular Weight363.47 g/mol
Exact Mass363.21
IUPAC Name4-acetyl-2-[4-[5-[(dimethylamino)methyl]-2-pyridinyl]piperazin-1-yl]benzonitrile
SMILESCC(=O)c1ccc(C#N)c(N2CCN(c3ccc(CN(C)C)cn3)CC2)c1
InChIInChI=1S/C21H25N5O/c1-16(27)18-5-6-19(13-22)20(12-18)25-8-10-26(11-9-25)21-7-4-17(14-23-21)15-24(2)3/h4-7,12,14H,8-11,15H2,1-3H3
InChIKeyDASWDANZGCHNFF-UHFFFAOYSA-N
XLogP2.54
TPSA63.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.47
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 6-[4-(5-acetyl-2-cyanophenyl)piperazin-1-yl]pyridine-3-carboxylate
CID 133455882
1-[6-(4-tert-butylpiperazin-1-yl)-3-pyridinyl]-N,N-dimethylmethanamine
CID 166010057
4-acetyl-2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]benzonitrile
CID 133456181
2-[4-(5-acetyl-2-cyanophenyl)piperazin-1-yl]acetamide
CID 133466533
4-acetyl-2-[4-(2-chlorophenyl)piperazin-1-yl]benzonitrile
CID 133465815
2-[4-(5-acetyl-2-cyanophenyl)piperazin-1-yl]-N-methylacetamide
CID 133442097
N,N-dimethyl-1-[6-[4-(4-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]-3-pyridinyl]methanamine
CID 133329565
4-acetyl-2-[4-(2-hydroxybutyl)piperazin-1-yl]benzonitrile
CID 133458273
4-acetyl-2-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methylamino]benzonitrile
CID 133456205
[4-[5-[(dimethylamino)methyl]-2-pyridinyl]piperazin-1-yl]-(1H-pyrrolo[2,3-b]pyridin-5-yl)methanone
CID 166235300
4-acetyl-2-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]benzonitrile
CID 133442496
4-acetyl-2-[4-(4-ethoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]benzonitrile
CID 133457720

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-2-[4-[5-[(dimethylamino)methyl]-2-pyridinyl]piperazin-1-yl]benzonitrile?
The IUPAC name of 4-acetyl-2-[4-[5-[(dimethylamino)methyl]-2-pyridinyl]piperazin-1-yl]benzonitrile (CID 133457756) is 4-acetyl-2-[4-[5-[(dimethylamino)methyl]-2-pyridinyl]piperazin-1-yl]benzonitrile.
What is the SMILES notation for 4-acetyl-2-[4-[5-[(dimethylamino)methyl]-2-pyridinyl]piperazin-1-yl]benzonitrile?
The canonical SMILES for 4-acetyl-2-[4-[5-[(dimethylamino)methyl]-2-pyridinyl]piperazin-1-yl]benzonitrile is CC(=O)c1ccc(C#N)c(N2CCN(c3ccc(CN(C)C)cn3)CC2)c1.
What is the InChIKey of 4-acetyl-2-[4-[5-[(dimethylamino)methyl]-2-pyridinyl]piperazin-1-yl]benzonitrile?
The InChIKey is DASWDANZGCHNFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O/c1-16(27)18-5-6-19(13-22)20(12-18)25-8-10-26(11-9-25)21-7-4-17(14-23-21)15-24(2)3/h4-7,12,14H,8-11,15H2,1-3H3.
What are the key properties of 4-acetyl-2-[4-[5-[(dimethylamino)methyl]-2-pyridinyl]piperazin-1-yl]benzonitrile?
4-acetyl-2-[4-[5-[(dimethylamino)methyl]-2-pyridinyl]piperazin-1-yl]benzonitrile has a molecular weight of 363.47 g/mol, XLogP of 2.54, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-2-[4-[5-[(dimethylamino)methyl]-2-pyridinyl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 133457756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).