(Z)-3-[4-(cyclohexylamino)phenyl]-2-phenylprop-2-enenitrile

C21H22N2 — CID 57342536

IUPAC(Z)-3-[4-(cyclohexylamino)phenyl]-2-phenylprop-2-enenitrile
SMILESN#C/C(=C\c1ccc(NC2CCCCC2)cc1)c1ccccc1
InChIInChI=1S/C21H22N2/c22-16-19(18-7-3-1-4-8-18)15-17-11-13-21(14-12-17)23-20-9-5-2-6-10-20/h1,3-4,7-8,11-15,20,23H,2,5-6,9-10H2/b19-15+
InChIKeyGVMKYVSMMVCYQM-XDJHFCHBSA-N
MW302.42 g/mol
LogP5.50
Rot. Bonds4

About (Z)-3-[4-(cyclohexylamino)phenyl]-2-phenylprop-2-enenitrile

(Z)-3-[4-(cyclohexylamino)phenyl]-2-phenylprop-2-enenitrile (PubChem CID 57342536) has the molecular formula C21H22N2 and a molecular weight of 302.42 g/mol. Its IUPAC name is (Z)-3-[4-(cyclohexylamino)phenyl]-2-phenylprop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-[4-(cyclohexylamino)phenyl]-2-phenylprop-2-enenitrile
PubChem CID57342536
Molecular FormulaC21H22N2
Molecular Weight302.42 g/mol
Exact Mass302.18
IUPAC Name(Z)-3-[4-(cyclohexylamino)phenyl]-2-phenylprop-2-enenitrile
SMILESN#C/C(=C\c1ccc(NC2CCCCC2)cc1)c1ccccc1
InChIInChI=1S/C21H22N2/c22-16-19(18-7-3-1-4-8-18)15-17-11-13-21(14-12-17)23-20-9-5-2-6-10-20/h1,3-4,7-8,11-15,20,23H,2,5-6,9-10H2/b19-15+
InChIKeyGVMKYVSMMVCYQM-XDJHFCHBSA-N
XLogP5.50
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.42
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-(cyclohexylamino)phenyl]-2-phenylprop-2-enenitrile?
The IUPAC name of (Z)-3-[4-(cyclohexylamino)phenyl]-2-phenylprop-2-enenitrile (CID 57342536) is (Z)-3-[4-(cyclohexylamino)phenyl]-2-phenylprop-2-enenitrile.
What is the SMILES notation for (Z)-3-[4-(cyclohexylamino)phenyl]-2-phenylprop-2-enenitrile?
The canonical SMILES for (Z)-3-[4-(cyclohexylamino)phenyl]-2-phenylprop-2-enenitrile is N#C/C(=C\c1ccc(NC2CCCCC2)cc1)c1ccccc1.
What is the InChIKey of (Z)-3-[4-(cyclohexylamino)phenyl]-2-phenylprop-2-enenitrile?
The InChIKey is GVMKYVSMMVCYQM-XDJHFCHBSA-N. The full InChI is InChI=1S/C21H22N2/c22-16-19(18-7-3-1-4-8-18)15-17-11-13-21(14-12-17)23-20-9-5-2-6-10-20/h1,3-4,7-8,11-15,20,23H,2,5-6,9-10H2/b19-15+.
What are the key properties of (Z)-3-[4-(cyclohexylamino)phenyl]-2-phenylprop-2-enenitrile?
(Z)-3-[4-(cyclohexylamino)phenyl]-2-phenylprop-2-enenitrile has a molecular weight of 302.42 g/mol, XLogP of 5.50, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-(cyclohexylamino)phenyl]-2-phenylprop-2-enenitrile is sourced from PubChem (CID 57342536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).