3-[4-(2-benzhydryloxyethyl)piperazin-1-yl]propanenitrile;hydrochloride

C22H28ClN3O — CID 54584728

IUPAC3-[4-(2-benzhydryloxyethyl)piperazin-1-yl]propanenitrile;hydrochloride
SMILESCl.N#CCCN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C22H27N3O.ClH/c23-12-7-13-24-14-16-25(17-15-24)18-19-26-22(20-8-3-1-4-9-20)21-10-5-2-6-11-21;/h1-6,8-11,22H,7,13-19H2;1H
InChIKeyIDAPPULTZDACOU-UHFFFAOYSA-N
MW385.94 g/mol
LogP3.75
Rot. Bonds8

About 3-[4-(2-benzhydryloxyethyl)piperazin-1-yl]propanenitrile;hydrochloride

3-[4-(2-benzhydryloxyethyl)piperazin-1-yl]propanenitrile;hydrochloride (PubChem CID 54584728) has the molecular formula C22H28ClN3O and a molecular weight of 385.94 g/mol. Its IUPAC name is 3-[4-(2-benzhydryloxyethyl)piperazin-1-yl]propanenitrile;hydrochloride.

Molecular Properties

Compound Name3-[4-(2-benzhydryloxyethyl)piperazin-1-yl]propanenitrile;hydrochloride
PubChem CID54584728
Molecular FormulaC22H28ClN3O
Molecular Weight385.94 g/mol
Exact Mass385.19
IUPAC Name3-[4-(2-benzhydryloxyethyl)piperazin-1-yl]propanenitrile;hydrochloride
SMILESCl.N#CCCN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C22H27N3O.ClH/c23-12-7-13-24-14-16-25(17-15-24)18-19-26-22(20-8-3-1-4-9-20)21-10-5-2-6-11-21;/h1-6,8-11,22H,7,13-19H2;1H
InChIKeyIDAPPULTZDACOU-UHFFFAOYSA-N
XLogP3.75
TPSA39.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.94
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-benzhydryloxyethyl)azetidine
CID 23275348
3-[4-(2-benzhydryloxyethyl)piperazin-1-yl]propanamide;hydrate;hydrochloride
CID 21152175
1-(2-benzhydryloxyethyl)piperidin-4-one
CID 10614853
1-(2-benzhydryloxyethyl)piperazine chloride
CID 53314194
(2S)-1-[4-(2-benzhydryloxyethyl)piperazin-1-yl]propan-2-ol
CID 10338239
1-(2-benzhydryloxyethyl)-4-benzylpiperidine
CID 127026610
3-[4-(2-benzhydryloxyethyl)piperazin-1-yl]-1-phenylpropan-1-ol;ethane
CID 91244751
1-benzhydryl-4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazine;dihydrochloride
CID 19849738
1-(2-benzhydryloxyethyl)-4-(3-phenylbut-3-enyl)piperazine
CID 24825327
3-(4-benzyl-1,4-diazepan-1-yl)propanenitrile
CID 131217924
1-[1-(2-benzhydryloxyethyl)piperidin-4-yl]ethanol
CID 111114119
2-[1-(2-benzhydryloxyethyl)piperidin-4-ylidene]acetic acid
CID 67946514

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-benzhydryloxyethyl)piperazin-1-yl]propanenitrile;hydrochloride?
The IUPAC name of 3-[4-(2-benzhydryloxyethyl)piperazin-1-yl]propanenitrile;hydrochloride (CID 54584728) is 3-[4-(2-benzhydryloxyethyl)piperazin-1-yl]propanenitrile;hydrochloride.
What is the SMILES notation for 3-[4-(2-benzhydryloxyethyl)piperazin-1-yl]propanenitrile;hydrochloride?
The canonical SMILES for 3-[4-(2-benzhydryloxyethyl)piperazin-1-yl]propanenitrile;hydrochloride is Cl.N#CCCN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 3-[4-(2-benzhydryloxyethyl)piperazin-1-yl]propanenitrile;hydrochloride?
The InChIKey is IDAPPULTZDACOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O.ClH/c23-12-7-13-24-14-16-25(17-15-24)18-19-26-22(20-8-3-1-4-9-20)21-10-5-2-6-11-21;/h1-6,8-11,22H,7,13-19H2;1H.
What are the key properties of 3-[4-(2-benzhydryloxyethyl)piperazin-1-yl]propanenitrile;hydrochloride?
3-[4-(2-benzhydryloxyethyl)piperazin-1-yl]propanenitrile;hydrochloride has a molecular weight of 385.94 g/mol, XLogP of 3.75, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-benzhydryloxyethyl)piperazin-1-yl]propanenitrile;hydrochloride is sourced from PubChem (CID 54584728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).