3-(4-methylpiperazin-1-yl)-3-oxo-2-(pyridin-3-ylmethyl)propanenitrile

C14H18N4O — CID 82121004

IUPAC3-(4-methylpiperazin-1-yl)-3-oxo-2-(pyridin-3-ylmethyl)propanenitrile
SMILESCN1CCN(C(=O)C(C#N)Cc2cccnc2)CC1
InChIInChI=1S/C14H18N4O/c1-17-5-7-18(8-6-17)14(19)13(10-15)9-12-3-2-4-16-11-12/h2-4,11,13H,5-9H2,1H3
InChIKeyCYOXWIXBTXVVIO-UHFFFAOYSA-N
MW258.32 g/mol
LogP0.54
Rot. Bonds3

About 3-(4-methylpiperazin-1-yl)-3-oxo-2-(pyridin-3-ylmethyl)propanenitrile

3-(4-methylpiperazin-1-yl)-3-oxo-2-(pyridin-3-ylmethyl)propanenitrile (PubChem CID 82121004) has the molecular formula C14H18N4O and a molecular weight of 258.32 g/mol. Its IUPAC name is 3-(4-methylpiperazin-1-yl)-3-oxo-2-(pyridin-3-ylmethyl)propanenitrile.

Molecular Properties

Compound Name3-(4-methylpiperazin-1-yl)-3-oxo-2-(pyridin-3-ylmethyl)propanenitrile
PubChem CID82121004
Molecular FormulaC14H18N4O
Molecular Weight258.32 g/mol
Exact Mass258.15
IUPAC Name3-(4-methylpiperazin-1-yl)-3-oxo-2-(pyridin-3-ylmethyl)propanenitrile
SMILESCN1CCN(C(=O)C(C#N)Cc2cccnc2)CC1
InChIInChI=1S/C14H18N4O/c1-17-5-7-18(8-6-17)14(19)13(10-15)9-12-3-2-4-16-11-12/h2-4,11,13H,5-9H2,1H3
InChIKeyCYOXWIXBTXVVIO-UHFFFAOYSA-N
XLogP0.54
TPSA60.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-morpholin-4-yl-3-oxo-2-(pyridin-3-ylmethyl)propanenitrile
CID 82118256
2-(4-fluorophenyl)-1-(4-methylpiperazin-1-yl)-3-pyridin-3-ylpropan-1-one
CID 110296415
1-(4-methylpiperazin-1-yl)-2-pyridin-3-ylpropan-1-one
CID 18715054
(2S)-2-cyano-N-phenyl-3-pyridin-3-ylpropanamide
CID 863695
2-[(4-methylphenyl)methyl]-3-oxo-3-pyrrolidin-1-ylpropanenitrile
CID 82117724
1-(4-methylpiperazin-1-yl)-2,3-diphenylpropan-1-one
CID 71449759
N-[2-(4-methylpiperazin-1-yl)-2-oxo-1-phenylethyl]-4-pyridin-3-ylbutanamide
CID 110626227
2-[4-(2-benzyl-3-phenylpropanoyl)piperazin-1-yl]-2-pyridin-3-ylacetonitrile;dihydrochloride
CID 90664768
4-[4-(4-methylpiperazin-1-yl)phenyl]-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 113108617
2-benzyl-3-[4-(methoxymethyl)piperidin-1-yl]-3-oxopropanenitrile
CID 63979587
1-(1,4-diazepan-1-yl)-2-methyl-3-pyridin-3-ylpropan-1-one
CID 82086571
2-methyl-3-oxo-3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propanoic acid
CID 114897633

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpiperazin-1-yl)-3-oxo-2-(pyridin-3-ylmethyl)propanenitrile?
The IUPAC name of 3-(4-methylpiperazin-1-yl)-3-oxo-2-(pyridin-3-ylmethyl)propanenitrile (CID 82121004) is 3-(4-methylpiperazin-1-yl)-3-oxo-2-(pyridin-3-ylmethyl)propanenitrile.
What is the SMILES notation for 3-(4-methylpiperazin-1-yl)-3-oxo-2-(pyridin-3-ylmethyl)propanenitrile?
The canonical SMILES for 3-(4-methylpiperazin-1-yl)-3-oxo-2-(pyridin-3-ylmethyl)propanenitrile is CN1CCN(C(=O)C(C#N)Cc2cccnc2)CC1.
What is the InChIKey of 3-(4-methylpiperazin-1-yl)-3-oxo-2-(pyridin-3-ylmethyl)propanenitrile?
The InChIKey is CYOXWIXBTXVVIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O/c1-17-5-7-18(8-6-17)14(19)13(10-15)9-12-3-2-4-16-11-12/h2-4,11,13H,5-9H2,1H3.
What are the key properties of 3-(4-methylpiperazin-1-yl)-3-oxo-2-(pyridin-3-ylmethyl)propanenitrile?
3-(4-methylpiperazin-1-yl)-3-oxo-2-(pyridin-3-ylmethyl)propanenitrile has a molecular weight of 258.32 g/mol, XLogP of 0.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpiperazin-1-yl)-3-oxo-2-(pyridin-3-ylmethyl)propanenitrile is sourced from PubChem (CID 82121004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).