2-[4-(2-benzyl-3-phenylpropanoyl)piperazin-1-yl]-2-pyridin-3-ylacetonitrile;dihydrochloride

C27H30Cl2N4O — CID 90664768

IUPAC2-[4-(2-benzyl-3-phenylpropanoyl)piperazin-1-yl]-2-pyridin-3-ylacetonitrile;dihydrochloride
SMILESCl.Cl.N#CC(c1cccnc1)N1CCN(C(=O)C(Cc2ccccc2)Cc2ccccc2)CC1
InChIInChI=1S/C27H28N4O.2ClH/c28-20-26(24-12-7-13-29-21-24)30-14-16-31(17-15-30)27(32)25(18-22-8-3-1-4-9-22)19-23-10-5-2-6-11-23;;/h1-13,21,25-26H,14-19H2;2*1H
InChIKeyFBYJESNYNLMZSB-UHFFFAOYSA-N
MW497.47 g/mol
LogP4.74
Rot. Bonds7

About 2-[4-(2-benzyl-3-phenylpropanoyl)piperazin-1-yl]-2-pyridin-3-ylacetonitrile;dihydrochloride

2-[4-(2-benzyl-3-phenylpropanoyl)piperazin-1-yl]-2-pyridin-3-ylacetonitrile;dihydrochloride (PubChem CID 90664768) has the molecular formula C27H30Cl2N4O and a molecular weight of 497.47 g/mol. Its IUPAC name is 2-[4-(2-benzyl-3-phenylpropanoyl)piperazin-1-yl]-2-pyridin-3-ylacetonitrile;dihydrochloride.

Molecular Properties

Compound Name2-[4-(2-benzyl-3-phenylpropanoyl)piperazin-1-yl]-2-pyridin-3-ylacetonitrile;dihydrochloride
PubChem CID90664768
Molecular FormulaC27H30Cl2N4O
Molecular Weight497.47 g/mol
Exact Mass496.18
IUPAC Name2-[4-(2-benzyl-3-phenylpropanoyl)piperazin-1-yl]-2-pyridin-3-ylacetonitrile;dihydrochloride
SMILESCl.Cl.N#CC(c1cccnc1)N1CCN(C(=O)C(Cc2ccccc2)Cc2ccccc2)CC1
InChIInChI=1S/C27H28N4O.2ClH/c28-20-26(24-12-7-13-29-21-24)30-14-16-31(17-15-30)27(32)25(18-22-8-3-1-4-9-22)19-23-10-5-2-6-11-23;;/h1-13,21,25-26H,14-19H2;2*1H
InChIKeyFBYJESNYNLMZSB-UHFFFAOYSA-N
XLogP4.74
TPSA60.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.47
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[2-(benzhydrylamino)acetyl]piperazin-1-yl]-2-pyridin-3-ylacetonitrile;hydrochloride
CID 45262038
(2S)-2-[4-(2-chloroacetyl)piperazin-1-yl]-2-pyridin-3-ylacetonitrile
CID 129362821
2-(4-acetylpiperazin-1-yl)-2-pyridin-3-ylacetonitrile;N-methyl-3-phenylpropan-1-amine
CID 67943384
2-[4-[3-(benzhydrylamino)propanoyl]piperazin-1-yl]-2-pyridin-3-ylacetonitrile
CID 10365930
2-[4-(naphthalene-2-carbonyl)piperazin-1-yl]-2-pyridin-3-ylacetonitrile;dihydrochloride
CID 90664393
(2R)-2-morpholin-4-yl-2-pyridin-3-ylacetonitrile
CID 1478936
2-methyl-1-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]propan-1-one
CID 87038067
3-(4-methylpiperazin-1-yl)-3-oxo-2-(pyridin-3-ylmethyl)propanenitrile
CID 82121004
3-phenyl-2-pyridin-3-ylpropanoic acid;hydrochloride
CID 175333059
2-(3-methoxyphenyl)-2-[4-(pyridine-3-carbonyl)piperazin-1-yl]acetonitrile
CID 110349906
methyl N-[(2S)-1-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 139614868
3-morpholin-4-yl-3-oxo-2-(pyridin-3-ylmethyl)propanenitrile
CID 82118256

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-benzyl-3-phenylpropanoyl)piperazin-1-yl]-2-pyridin-3-ylacetonitrile;dihydrochloride?
The IUPAC name of 2-[4-(2-benzyl-3-phenylpropanoyl)piperazin-1-yl]-2-pyridin-3-ylacetonitrile;dihydrochloride (CID 90664768) is 2-[4-(2-benzyl-3-phenylpropanoyl)piperazin-1-yl]-2-pyridin-3-ylacetonitrile;dihydrochloride.
What is the SMILES notation for 2-[4-(2-benzyl-3-phenylpropanoyl)piperazin-1-yl]-2-pyridin-3-ylacetonitrile;dihydrochloride?
The canonical SMILES for 2-[4-(2-benzyl-3-phenylpropanoyl)piperazin-1-yl]-2-pyridin-3-ylacetonitrile;dihydrochloride is Cl.Cl.N#CC(c1cccnc1)N1CCN(C(=O)C(Cc2ccccc2)Cc2ccccc2)CC1.
What is the InChIKey of 2-[4-(2-benzyl-3-phenylpropanoyl)piperazin-1-yl]-2-pyridin-3-ylacetonitrile;dihydrochloride?
The InChIKey is FBYJESNYNLMZSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O.2ClH/c28-20-26(24-12-7-13-29-21-24)30-14-16-31(17-15-30)27(32)25(18-22-8-3-1-4-9-22)19-23-10-5-2-6-11-23;;/h1-13,21,25-26H,14-19H2;2*1H.
What are the key properties of 2-[4-(2-benzyl-3-phenylpropanoyl)piperazin-1-yl]-2-pyridin-3-ylacetonitrile;dihydrochloride?
2-[4-(2-benzyl-3-phenylpropanoyl)piperazin-1-yl]-2-pyridin-3-ylacetonitrile;dihydrochloride has a molecular weight of 497.47 g/mol, XLogP of 4.74, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-benzyl-3-phenylpropanoyl)piperazin-1-yl]-2-pyridin-3-ylacetonitrile;dihydrochloride is sourced from PubChem (CID 90664768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).