(Z)-3-(2-methyl-4-pyrrolidin-1-ylphenyl)-2-phenylprop-2-enenitrile

C20H20N2 — CID 1277041

IUPAC(Z)-3-(2-methyl-4-pyrrolidin-1-ylphenyl)-2-phenylprop-2-enenitrile
SMILESCc1cc(N2CCCC2)ccc1/C=C(\C#N)c1ccccc1
InChIInChI=1S/C20H20N2/c1-16-13-20(22-11-5-6-12-22)10-9-18(16)14-19(15-21)17-7-3-2-4-8-17/h2-4,7-10,13-14H,5-6,11-12H2,1H3/b19-14+
InChIKeyJCNCWOIYVUOKRG-XMHGGMMESA-N
MW288.39 g/mol
LogP4.66
Rot. Bonds3

About (Z)-3-(2-methyl-4-pyrrolidin-1-ylphenyl)-2-phenylprop-2-enenitrile

(Z)-3-(2-methyl-4-pyrrolidin-1-ylphenyl)-2-phenylprop-2-enenitrile (PubChem CID 1277041) has the molecular formula C20H20N2 and a molecular weight of 288.39 g/mol. Its IUPAC name is (Z)-3-(2-methyl-4-pyrrolidin-1-ylphenyl)-2-phenylprop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(2-methyl-4-pyrrolidin-1-ylphenyl)-2-phenylprop-2-enenitrile
PubChem CID1277041
Molecular FormulaC20H20N2
Molecular Weight288.39 g/mol
Exact Mass288.16
IUPAC Name(Z)-3-(2-methyl-4-pyrrolidin-1-ylphenyl)-2-phenylprop-2-enenitrile
SMILESCc1cc(N2CCCC2)ccc1/C=C(\C#N)c1ccccc1
InChIInChI=1S/C20H20N2/c1-16-13-20(22-11-5-6-12-22)10-9-18(16)14-19(15-21)17-7-3-2-4-8-17/h2-4,7-10,13-14H,5-6,11-12H2,1H3/b19-14+
InChIKeyJCNCWOIYVUOKRG-XMHGGMMESA-N
XLogP4.66
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 54.66
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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Related Compounds

3-(2-methyl-4-piperidin-1-ylphenyl)-2-naphthalen-2-ylprop-2-enenitrile
CID 5095678
3-(2-methoxy-4-pyrrolidin-1-ylphenyl)-2-phenylprop-2-enenitrile
CID 3156653
(E)-2-phenyl-3-(4-pyrrolidin-1-ylphenyl)prop-2-enenitrile
CID 21234790
(E)-2-(4-fluorophenyl)-3-(2-fluoro-4-piperidin-1-ylphenyl)prop-2-enenitrile
CID 2222042
3-(2,5-dimethyl-4-pyrrolidin-1-ylphenyl)-2-naphthalen-2-ylprop-2-enenitrile
CID 3602948
4-[(E)-1-cyano-2-(2-methoxy-4-piperidin-1-ylphenyl)ethenyl]benzoate
CID 7366481
2-methyl-4-pyrrolidin-1-ylbenzaldehyde
CID 958834
3-(4-morpholin-4-ylphenyl)-2-phenylprop-2-enenitrile
CID 892246
3-(2-methoxy-4-pyrrolidin-1-ylphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 4281610
4-(azocan-1-yl)-2-methylbenzonitrile
CID 79019375
(Z)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-phenylprop-2-enenitrile
CID 1206021
2-(3-bromophenyl)-3-(4-piperidin-1-ylphenyl)prop-2-enenitrile
CID 2915679

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(2-methyl-4-pyrrolidin-1-ylphenyl)-2-phenylprop-2-enenitrile?
The IUPAC name of (Z)-3-(2-methyl-4-pyrrolidin-1-ylphenyl)-2-phenylprop-2-enenitrile (CID 1277041) is (Z)-3-(2-methyl-4-pyrrolidin-1-ylphenyl)-2-phenylprop-2-enenitrile.
What is the SMILES notation for (Z)-3-(2-methyl-4-pyrrolidin-1-ylphenyl)-2-phenylprop-2-enenitrile?
The canonical SMILES for (Z)-3-(2-methyl-4-pyrrolidin-1-ylphenyl)-2-phenylprop-2-enenitrile is Cc1cc(N2CCCC2)ccc1/C=C(\C#N)c1ccccc1.
What is the InChIKey of (Z)-3-(2-methyl-4-pyrrolidin-1-ylphenyl)-2-phenylprop-2-enenitrile?
The InChIKey is JCNCWOIYVUOKRG-XMHGGMMESA-N. The full InChI is InChI=1S/C20H20N2/c1-16-13-20(22-11-5-6-12-22)10-9-18(16)14-19(15-21)17-7-3-2-4-8-17/h2-4,7-10,13-14H,5-6,11-12H2,1H3/b19-14+.
What are the key properties of (Z)-3-(2-methyl-4-pyrrolidin-1-ylphenyl)-2-phenylprop-2-enenitrile?
(Z)-3-(2-methyl-4-pyrrolidin-1-ylphenyl)-2-phenylprop-2-enenitrile has a molecular weight of 288.39 g/mol, XLogP of 4.66, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(2-methyl-4-pyrrolidin-1-ylphenyl)-2-phenylprop-2-enenitrile is sourced from PubChem (CID 1277041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).