(Z)-3-[4-(4-methylpiperidin-1-yl)phenyl]-2-phenylprop-2-enenitrile

C21H22N2 — CID 57342538

IUPAC(Z)-3-[4-(4-methylpiperidin-1-yl)phenyl]-2-phenylprop-2-enenitrile
SMILESCC1CCN(c2ccc(/C=C(\C#N)c3ccccc3)cc2)CC1
InChIInChI=1S/C21H22N2/c1-17-11-13-23(14-12-17)21-9-7-18(8-10-21)15-20(16-22)19-5-3-2-4-6-19/h2-10,15,17H,11-14H2,1H3/b20-15+
InChIKeyKTFOACXHSWZTLY-HMMYKYKNSA-N
MW302.42 g/mol
LogP4.99
Rot. Bonds3

About (Z)-3-[4-(4-methylpiperidin-1-yl)phenyl]-2-phenylprop-2-enenitrile

(Z)-3-[4-(4-methylpiperidin-1-yl)phenyl]-2-phenylprop-2-enenitrile (PubChem CID 57342538) has the molecular formula C21H22N2 and a molecular weight of 302.42 g/mol. Its IUPAC name is (Z)-3-[4-(4-methylpiperidin-1-yl)phenyl]-2-phenylprop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-[4-(4-methylpiperidin-1-yl)phenyl]-2-phenylprop-2-enenitrile
PubChem CID57342538
Molecular FormulaC21H22N2
Molecular Weight302.42 g/mol
Exact Mass302.18
IUPAC Name(Z)-3-[4-(4-methylpiperidin-1-yl)phenyl]-2-phenylprop-2-enenitrile
SMILESCC1CCN(c2ccc(/C=C(\C#N)c3ccccc3)cc2)CC1
InChIInChI=1S/C21H22N2/c1-17-11-13-23(14-12-17)21-9-7-18(8-10-21)15-20(16-22)19-5-3-2-4-6-19/h2-10,15,17H,11-14H2,1H3/b20-15+
InChIKeyKTFOACXHSWZTLY-HMMYKYKNSA-N
XLogP4.99
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-(4-methylpiperidin-1-yl)phenyl]-2-phenylprop-2-enenitrile?
The IUPAC name of (Z)-3-[4-(4-methylpiperidin-1-yl)phenyl]-2-phenylprop-2-enenitrile (CID 57342538) is (Z)-3-[4-(4-methylpiperidin-1-yl)phenyl]-2-phenylprop-2-enenitrile.
What is the SMILES notation for (Z)-3-[4-(4-methylpiperidin-1-yl)phenyl]-2-phenylprop-2-enenitrile?
The canonical SMILES for (Z)-3-[4-(4-methylpiperidin-1-yl)phenyl]-2-phenylprop-2-enenitrile is CC1CCN(c2ccc(/C=C(\C#N)c3ccccc3)cc2)CC1.
What is the InChIKey of (Z)-3-[4-(4-methylpiperidin-1-yl)phenyl]-2-phenylprop-2-enenitrile?
The InChIKey is KTFOACXHSWZTLY-HMMYKYKNSA-N. The full InChI is InChI=1S/C21H22N2/c1-17-11-13-23(14-12-17)21-9-7-18(8-10-21)15-20(16-22)19-5-3-2-4-6-19/h2-10,15,17H,11-14H2,1H3/b20-15+.
What are the key properties of (Z)-3-[4-(4-methylpiperidin-1-yl)phenyl]-2-phenylprop-2-enenitrile?
(Z)-3-[4-(4-methylpiperidin-1-yl)phenyl]-2-phenylprop-2-enenitrile has a molecular weight of 302.42 g/mol, XLogP of 4.99, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-(4-methylpiperidin-1-yl)phenyl]-2-phenylprop-2-enenitrile is sourced from PubChem (CID 57342538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).