2-[4-[2-[methyl(1-phenylethyl)amino]acetyl]piperazin-1-yl]-2-pyridin-3-ylacetonitrile;hydrochloride

C22H28ClN5O — CID 45262030

IUPAC2-[4-[2-[methyl(1-phenylethyl)amino]acetyl]piperazin-1-yl]-2-pyridin-3-ylacetonitrile;hydrochloride
SMILESCC(c1ccccc1)N(C)CC(=O)N1CCN(C(C#N)c2cccnc2)CC1.Cl
InChIInChI=1S/C22H27N5O.ClH/c1-18(19-7-4-3-5-8-19)25(2)17-22(28)27-13-11-26(12-14-27)21(15-23)20-9-6-10-24-16-20;/h3-10,16,18,21H,11-14,17H2,1-2H3;1H
InChIKeyMFTQGPXLMCCQQX-UHFFFAOYSA-N
MW413.95 g/mol
LogP2.91
Rot. Bonds6

About 2-[4-[2-[methyl(1-phenylethyl)amino]acetyl]piperazin-1-yl]-2-pyridin-3-ylacetonitrile;hydrochloride

2-[4-[2-[methyl(1-phenylethyl)amino]acetyl]piperazin-1-yl]-2-pyridin-3-ylacetonitrile;hydrochloride (PubChem CID 45262030) has the molecular formula C22H28ClN5O and a molecular weight of 413.95 g/mol. Its IUPAC name is 2-[4-[2-[methyl(1-phenylethyl)amino]acetyl]piperazin-1-yl]-2-pyridin-3-ylacetonitrile;hydrochloride.

Molecular Properties

Compound Name2-[4-[2-[methyl(1-phenylethyl)amino]acetyl]piperazin-1-yl]-2-pyridin-3-ylacetonitrile;hydrochloride
PubChem CID45262030
Molecular FormulaC22H28ClN5O
Molecular Weight413.95 g/mol
Exact Mass413.20
IUPAC Name2-[4-[2-[methyl(1-phenylethyl)amino]acetyl]piperazin-1-yl]-2-pyridin-3-ylacetonitrile;hydrochloride
SMILESCC(c1ccccc1)N(C)CC(=O)N1CCN(C(C#N)c2cccnc2)CC1.Cl
InChIInChI=1S/C22H27N5O.ClH/c1-18(19-7-4-3-5-8-19)25(2)17-22(28)27-13-11-26(12-14-27)21(15-23)20-9-6-10-24-16-20;/h3-10,16,18,21H,11-14,17H2,1-2H3;1H
InChIKeyMFTQGPXLMCCQQX-UHFFFAOYSA-N
XLogP2.91
TPSA63.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.95
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[methyl(1-phenylethyl)amino]acetyl]piperazin-1-yl]-2-pyridin-3-ylacetonitrile;hydrochloride?
The IUPAC name of 2-[4-[2-[methyl(1-phenylethyl)amino]acetyl]piperazin-1-yl]-2-pyridin-3-ylacetonitrile;hydrochloride (CID 45262030) is 2-[4-[2-[methyl(1-phenylethyl)amino]acetyl]piperazin-1-yl]-2-pyridin-3-ylacetonitrile;hydrochloride.
What is the SMILES notation for 2-[4-[2-[methyl(1-phenylethyl)amino]acetyl]piperazin-1-yl]-2-pyridin-3-ylacetonitrile;hydrochloride?
The canonical SMILES for 2-[4-[2-[methyl(1-phenylethyl)amino]acetyl]piperazin-1-yl]-2-pyridin-3-ylacetonitrile;hydrochloride is CC(c1ccccc1)N(C)CC(=O)N1CCN(C(C#N)c2cccnc2)CC1.Cl.
What is the InChIKey of 2-[4-[2-[methyl(1-phenylethyl)amino]acetyl]piperazin-1-yl]-2-pyridin-3-ylacetonitrile;hydrochloride?
The InChIKey is MFTQGPXLMCCQQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O.ClH/c1-18(19-7-4-3-5-8-19)25(2)17-22(28)27-13-11-26(12-14-27)21(15-23)20-9-6-10-24-16-20;/h3-10,16,18,21H,11-14,17H2,1-2H3;1H.
What are the key properties of 2-[4-[2-[methyl(1-phenylethyl)amino]acetyl]piperazin-1-yl]-2-pyridin-3-ylacetonitrile;hydrochloride?
2-[4-[2-[methyl(1-phenylethyl)amino]acetyl]piperazin-1-yl]-2-pyridin-3-ylacetonitrile;hydrochloride has a molecular weight of 413.95 g/mol, XLogP of 2.91, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[methyl(1-phenylethyl)amino]acetyl]piperazin-1-yl]-2-pyridin-3-ylacetonitrile;hydrochloride is sourced from PubChem (CID 45262030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).