but-2-yne;2-[1-[(4-phenylphenyl)methyl]piperidin-4-yl]acetonitrile

C24H28N2 — CID 145395012

IUPACbut-2-yne;2-[1-[(4-phenylphenyl)methyl]piperidin-4-yl]acetonitrile
SMILESCC#CC.N#CCC1CCN(Cc2ccc(-c3ccccc3)cc2)CC1
InChIInChI=1S/C20H22N2.C4H6/c21-13-10-17-11-14-22(15-12-17)16-18-6-8-20(9-7-18)19-4-2-1-3-5-19;1-3-4-2/h1-9,17H,10-12,14-16H2;1-2H3
InChIKeyQFLARJRMAAWUIA-UHFFFAOYSA-N
MW344.50 g/mol
LogP5.51
Rot. Bonds4

About but-2-yne;2-[1-[(4-phenylphenyl)methyl]piperidin-4-yl]acetonitrile

but-2-yne;2-[1-[(4-phenylphenyl)methyl]piperidin-4-yl]acetonitrile (PubChem CID 145395012) has the molecular formula C24H28N2 and a molecular weight of 344.50 g/mol. Its IUPAC name is but-2-yne;2-[1-[(4-phenylphenyl)methyl]piperidin-4-yl]acetonitrile.

Molecular Properties

Compound Namebut-2-yne;2-[1-[(4-phenylphenyl)methyl]piperidin-4-yl]acetonitrile
PubChem CID145395012
Molecular FormulaC24H28N2
Molecular Weight344.50 g/mol
Exact Mass344.23
IUPAC Namebut-2-yne;2-[1-[(4-phenylphenyl)methyl]piperidin-4-yl]acetonitrile
SMILESCC#CC.N#CCC1CCN(Cc2ccc(-c3ccccc3)cc2)CC1
InChIInChI=1S/C20H22N2.C4H6/c21-13-10-17-11-14-22(15-12-17)16-18-6-8-20(9-7-18)19-4-2-1-3-5-19;1-3-4-2/h1-9,17H,10-12,14-16H2;1-2H3
InChIKeyQFLARJRMAAWUIA-UHFFFAOYSA-N
XLogP5.51
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.50
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-phenylphenyl)methyl]pyrrolidin-3-amine
CID 62068870
4-benzyl-1-[(4-methylphenyl)methyl]piperidine
CID 3498504
3-(1-benzylpyrrolidin-3-yl)propanenitrile
CID 83909920
1-[(4-phenylphenyl)methyl]piperidine-4-carboxylate
CID 164771735
1-[(4-chlorophenyl)methyl]-4-(4-phenylphenoxy)piperidine
CID 174434003
1-benzyl-N-[(4-phenylphenyl)methyl]piperidin-4-amine;dihydrochloride
CID 17159249
2-[1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]acetonitrile
CID 145394980
(1-benzylpiperidin-4-yl)methanethiol
CID 88901626
(3R)-1-[(4-phenylphenyl)methyl]piperidin-3-amine
CID 102977250
2-[1-[(5-chloro-2-fluorophenyl)methyl]piperidin-4-yl]acetonitrile
CID 117044806
4-ethyl-1-[(4-methylphenyl)methyl]piperidine
CID 144879966
[4-methyl-5-[1-[(4-phenylphenyl)methyl]piperidin-4-yl]-1,2,4-triazol-3-yl]methanol
CID 74234693

Frequently Asked Questions

What is the IUPAC name of but-2-yne;2-[1-[(4-phenylphenyl)methyl]piperidin-4-yl]acetonitrile?
The IUPAC name of but-2-yne;2-[1-[(4-phenylphenyl)methyl]piperidin-4-yl]acetonitrile (CID 145395012) is but-2-yne;2-[1-[(4-phenylphenyl)methyl]piperidin-4-yl]acetonitrile.
What is the SMILES notation for but-2-yne;2-[1-[(4-phenylphenyl)methyl]piperidin-4-yl]acetonitrile?
The canonical SMILES for but-2-yne;2-[1-[(4-phenylphenyl)methyl]piperidin-4-yl]acetonitrile is CC#CC.N#CCC1CCN(Cc2ccc(-c3ccccc3)cc2)CC1.
What is the InChIKey of but-2-yne;2-[1-[(4-phenylphenyl)methyl]piperidin-4-yl]acetonitrile?
The InChIKey is QFLARJRMAAWUIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2.C4H6/c21-13-10-17-11-14-22(15-12-17)16-18-6-8-20(9-7-18)19-4-2-1-3-5-19;1-3-4-2/h1-9,17H,10-12,14-16H2;1-2H3.
What are the key properties of but-2-yne;2-[1-[(4-phenylphenyl)methyl]piperidin-4-yl]acetonitrile?
but-2-yne;2-[1-[(4-phenylphenyl)methyl]piperidin-4-yl]acetonitrile has a molecular weight of 344.50 g/mol, XLogP of 5.51, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-yne;2-[1-[(4-phenylphenyl)methyl]piperidin-4-yl]acetonitrile is sourced from PubChem (CID 145395012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).