(E)-2-phenyl-3-(4-pyrrolidin-1-ylphenyl)prop-2-enenitrile

C19H18N2 — CID 21234790

IUPAC(E)-2-phenyl-3-(4-pyrrolidin-1-ylphenyl)prop-2-enenitrile
SMILESN#C/C(=C/c1ccc(N2CCCC2)cc1)c1ccccc1
InChIInChI=1S/C19H18N2/c20-15-18(17-6-2-1-3-7-17)14-16-8-10-19(11-9-16)21-12-4-5-13-21/h1-3,6-11,14H,4-5,12-13H2/b18-14-
InChIKeyPLLRDYBDIDJXOC-JXAWBTAJSA-N
MW274.37 g/mol
LogP4.35
Rot. Bonds3

About (E)-2-phenyl-3-(4-pyrrolidin-1-ylphenyl)prop-2-enenitrile

(E)-2-phenyl-3-(4-pyrrolidin-1-ylphenyl)prop-2-enenitrile (PubChem CID 21234790) has the molecular formula C19H18N2 and a molecular weight of 274.37 g/mol. Its IUPAC name is (E)-2-phenyl-3-(4-pyrrolidin-1-ylphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-phenyl-3-(4-pyrrolidin-1-ylphenyl)prop-2-enenitrile
PubChem CID21234790
Molecular FormulaC19H18N2
Molecular Weight274.37 g/mol
Exact Mass274.15
IUPAC Name(E)-2-phenyl-3-(4-pyrrolidin-1-ylphenyl)prop-2-enenitrile
SMILESN#C/C(=C/c1ccc(N2CCCC2)cc1)c1ccccc1
InChIInChI=1S/C19H18N2/c20-15-18(17-6-2-1-3-7-17)14-16-8-10-19(11-9-16)21-12-4-5-13-21/h1-3,6-11,14H,4-5,12-13H2/b18-14-
InChIKeyPLLRDYBDIDJXOC-JXAWBTAJSA-N
XLogP4.35
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.37
LogP ≤ 54.35
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-(4-morpholin-4-ylphenyl)-2-phenylprop-2-enenitrile
CID 892246
2-(3-bromophenyl)-3-(4-piperidin-1-ylphenyl)prop-2-enenitrile
CID 2915679
(Z)-2-(4-nitrophenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-enenitrile
CID 977304
(Z)-3-(2-methyl-4-pyrrolidin-1-ylphenyl)-2-phenylprop-2-enenitrile
CID 1277041
2-benzoyl-3-(4-piperidin-1-ylphenyl)prop-2-enenitrile
CID 3977368
(E)-2-(2-fluorophenyl)-3-(4-piperidin-1-ylphenyl)prop-2-enenitrile
CID 2219144
(Z)-2-pyridin-2-yl-3-(4-pyrrolidin-1-ylphenyl)prop-2-enenitrile
CID 38864631
2-(2-fluorophenyl)-3-(4-piperidin-1-ylphenyl)prop-2-enenitrile
CID 974306
(E)-2-(3-nitrophenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-enenitrile
CID 2219190
3-(2-methoxy-4-pyrrolidin-1-ylphenyl)-2-phenylprop-2-enenitrile
CID 3156653
(E)-2-phenyl-3-(4-phenylphenyl)prop-2-enenitrile
CID 6450896
(Z)-2,3-bis[4-(1,2,2-triphenylethenyl)phenyl]prop-2-enenitrile
CID 122394128

Frequently Asked Questions

What is the IUPAC name of (E)-2-phenyl-3-(4-pyrrolidin-1-ylphenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-phenyl-3-(4-pyrrolidin-1-ylphenyl)prop-2-enenitrile (CID 21234790) is (E)-2-phenyl-3-(4-pyrrolidin-1-ylphenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-phenyl-3-(4-pyrrolidin-1-ylphenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-phenyl-3-(4-pyrrolidin-1-ylphenyl)prop-2-enenitrile is N#C/C(=C/c1ccc(N2CCCC2)cc1)c1ccccc1.
What is the InChIKey of (E)-2-phenyl-3-(4-pyrrolidin-1-ylphenyl)prop-2-enenitrile?
The InChIKey is PLLRDYBDIDJXOC-JXAWBTAJSA-N. The full InChI is InChI=1S/C19H18N2/c20-15-18(17-6-2-1-3-7-17)14-16-8-10-19(11-9-16)21-12-4-5-13-21/h1-3,6-11,14H,4-5,12-13H2/b18-14-.
What are the key properties of (E)-2-phenyl-3-(4-pyrrolidin-1-ylphenyl)prop-2-enenitrile?
(E)-2-phenyl-3-(4-pyrrolidin-1-ylphenyl)prop-2-enenitrile has a molecular weight of 274.37 g/mol, XLogP of 4.35, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-phenyl-3-(4-pyrrolidin-1-ylphenyl)prop-2-enenitrile is sourced from PubChem (CID 21234790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).