2-(4-acetylpiperazin-1-yl)-2-pyridin-3-ylacetonitrile;N-methyl-3-phenylpropan-1-amine

C23H31N5O — CID 67943384

IUPAC2-(4-acetylpiperazin-1-yl)-2-pyridin-3-ylacetonitrile;N-methyl-3-phenylpropan-1-amine
SMILESCC(=O)N1CCN(C(C#N)c2cccnc2)CC1.CNCCCc1ccccc1
InChIInChI=1S/C13H16N4O.C10H15N/c1-11(18)16-5-7-17(8-6-16)13(9-14)12-3-2-4-15-10-12;1-11-9-5-8-10-6-3-2-4-7-10/h2-4,10,13H,5-8H2,1H3;2-4,6-7,11H,5,8-9H2,1H3
InChIKeyDLMZSHHOLOPWSD-UHFFFAOYSA-N
MW393.54 g/mol
LogP2.65
Rot. Bonds6

About 2-(4-acetylpiperazin-1-yl)-2-pyridin-3-ylacetonitrile;N-methyl-3-phenylpropan-1-amine

2-(4-acetylpiperazin-1-yl)-2-pyridin-3-ylacetonitrile;N-methyl-3-phenylpropan-1-amine (PubChem CID 67943384) has the molecular formula C23H31N5O and a molecular weight of 393.54 g/mol. Its IUPAC name is 2-(4-acetylpiperazin-1-yl)-2-pyridin-3-ylacetonitrile;N-methyl-3-phenylpropan-1-amine.

Molecular Properties

Compound Name2-(4-acetylpiperazin-1-yl)-2-pyridin-3-ylacetonitrile;N-methyl-3-phenylpropan-1-amine
PubChem CID67943384
Molecular FormulaC23H31N5O
Molecular Weight393.54 g/mol
Exact Mass393.25
IUPAC Name2-(4-acetylpiperazin-1-yl)-2-pyridin-3-ylacetonitrile;N-methyl-3-phenylpropan-1-amine
SMILESCC(=O)N1CCN(C(C#N)c2cccnc2)CC1.CNCCCc1ccccc1
InChIInChI=1S/C13H16N4O.C10H15N/c1-11(18)16-5-7-17(8-6-16)13(9-14)12-3-2-4-15-10-12;1-11-9-5-8-10-6-3-2-4-7-10/h2-4,10,13H,5-8H2,1H3;2-4,6-7,11H,5,8-9H2,1H3
InChIKeyDLMZSHHOLOPWSD-UHFFFAOYSA-N
XLogP2.65
TPSA72.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.54
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylpiperazin-1-yl)-2-pyridin-3-ylacetonitrile;N-methyl-3-phenylpropan-1-amine?
The IUPAC name of 2-(4-acetylpiperazin-1-yl)-2-pyridin-3-ylacetonitrile;N-methyl-3-phenylpropan-1-amine (CID 67943384) is 2-(4-acetylpiperazin-1-yl)-2-pyridin-3-ylacetonitrile;N-methyl-3-phenylpropan-1-amine.
What is the SMILES notation for 2-(4-acetylpiperazin-1-yl)-2-pyridin-3-ylacetonitrile;N-methyl-3-phenylpropan-1-amine?
The canonical SMILES for 2-(4-acetylpiperazin-1-yl)-2-pyridin-3-ylacetonitrile;N-methyl-3-phenylpropan-1-amine is CC(=O)N1CCN(C(C#N)c2cccnc2)CC1.CNCCCc1ccccc1.
What is the InChIKey of 2-(4-acetylpiperazin-1-yl)-2-pyridin-3-ylacetonitrile;N-methyl-3-phenylpropan-1-amine?
The InChIKey is DLMZSHHOLOPWSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O.C10H15N/c1-11(18)16-5-7-17(8-6-16)13(9-14)12-3-2-4-15-10-12;1-11-9-5-8-10-6-3-2-4-7-10/h2-4,10,13H,5-8H2,1H3;2-4,6-7,11H,5,8-9H2,1H3.
What are the key properties of 2-(4-acetylpiperazin-1-yl)-2-pyridin-3-ylacetonitrile;N-methyl-3-phenylpropan-1-amine?
2-(4-acetylpiperazin-1-yl)-2-pyridin-3-ylacetonitrile;N-methyl-3-phenylpropan-1-amine has a molecular weight of 393.54 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetylpiperazin-1-yl)-2-pyridin-3-ylacetonitrile;N-methyl-3-phenylpropan-1-amine is sourced from PubChem (CID 67943384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).