4-[[(2R)-4-benzylpiperazin-2-yl]methyl]benzonitrile

C19H21N3 — CID 59325125

IUPAC4-[[(2R)-4-benzylpiperazin-2-yl]methyl]benzonitrile
SMILESN#Cc1ccc(C[C@@H]2CN(Cc3ccccc3)CCN2)cc1
InChIInChI=1S/C19H21N3/c20-13-17-8-6-16(7-9-17)12-19-15-22(11-10-21-19)14-18-4-2-1-3-5-18/h1-9,19,21H,10-12,14-15H2/t19-/m1/s1
InChIKeyIYQIDWJOHREJKC-LJQANCHMSA-N
MW291.40 g/mol
LogP2.57
Rot. Bonds4

About 4-[[(2R)-4-benzylpiperazin-2-yl]methyl]benzonitrile

4-[[(2R)-4-benzylpiperazin-2-yl]methyl]benzonitrile (PubChem CID 59325125) has the molecular formula C19H21N3 and a molecular weight of 291.40 g/mol. Its IUPAC name is 4-[[(2R)-4-benzylpiperazin-2-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[(2R)-4-benzylpiperazin-2-yl]methyl]benzonitrile
PubChem CID59325125
Molecular FormulaC19H21N3
Molecular Weight291.40 g/mol
Exact Mass291.17
IUPAC Name4-[[(2R)-4-benzylpiperazin-2-yl]methyl]benzonitrile
SMILESN#Cc1ccc(C[C@@H]2CN(Cc3ccccc3)CCN2)cc1
InChIInChI=1S/C19H21N3/c20-13-17-8-6-16(7-9-17)12-19-15-22(11-10-21-19)14-18-4-2-1-3-5-18/h1-9,19,21H,10-12,14-15H2/t19-/m1/s1
InChIKeyIYQIDWJOHREJKC-LJQANCHMSA-N
XLogP2.57
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.40
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzyl-3-[(4-fluorophenyl)methyl]piperazine
CID 18703475
2-[4-[(3-benzylpiperazin-1-yl)methyl]phenyl]benzonitrile
CID 69056940
4-[(3-benzylpiperazin-1-yl)methyl]benzoic acid
CID 53414066
3-benzyl-1-[(4-methylphenyl)methyl]-1,4-diazepane
CID 82251351
3-benzyl-1-[(6-methyl-3-pyridinyl)methyl]piperazine
CID 64953194
(3R)-1-benzyl-3-ethylpiperazine
CID 45356982
3-benzyl-1-[(2-methylphenyl)methyl]piperazine
CID 64834107
3-benzyl-1-(2-phenylethyl)piperazine
CID 64832904
[(2R)-4-benzylpiperazin-2-yl]methanol;hydrochloride
CID 155487244
1-benzyl-3-(phenylmethoxymethyl)piperazine
CID 53395029
3-benzyl-1-(furan-2-ylmethyl)piperazine
CID 64924799
3-[[(3S)-3-benzylpiperazin-1-yl]methyl]benzoic acid;hydrochloride
CID 146013000

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-4-benzylpiperazin-2-yl]methyl]benzonitrile?
The IUPAC name of 4-[[(2R)-4-benzylpiperazin-2-yl]methyl]benzonitrile (CID 59325125) is 4-[[(2R)-4-benzylpiperazin-2-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[(2R)-4-benzylpiperazin-2-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[(2R)-4-benzylpiperazin-2-yl]methyl]benzonitrile is N#Cc1ccc(C[C@@H]2CN(Cc3ccccc3)CCN2)cc1.
What is the InChIKey of 4-[[(2R)-4-benzylpiperazin-2-yl]methyl]benzonitrile?
The InChIKey is IYQIDWJOHREJKC-LJQANCHMSA-N. The full InChI is InChI=1S/C19H21N3/c20-13-17-8-6-16(7-9-17)12-19-15-22(11-10-21-19)14-18-4-2-1-3-5-18/h1-9,19,21H,10-12,14-15H2/t19-/m1/s1.
What are the key properties of 4-[[(2R)-4-benzylpiperazin-2-yl]methyl]benzonitrile?
4-[[(2R)-4-benzylpiperazin-2-yl]methyl]benzonitrile has a molecular weight of 291.40 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-4-benzylpiperazin-2-yl]methyl]benzonitrile is sourced from PubChem (CID 59325125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).