2-[(E)-3-[6-(cyclohexylamino)-3-pyridinyl]-3-oxoprop-1-enyl]benzonitrile

C21H21N3O — CID 46880768

IUPAC2-[(E)-3-[6-(cyclohexylamino)-3-pyridinyl]-3-oxoprop-1-enyl]benzonitrile
SMILESN#Cc1ccccc1/C=C/C(=O)c1ccc(NC2CCCCC2)nc1
InChIInChI=1S/C21H21N3O/c22-14-17-7-5-4-6-16(17)10-12-20(25)18-11-13-21(23-15-18)24-19-8-2-1-3-9-19/h4-7,10-13,15,19H,1-3,8-9H2,(H,23,24)/b12-10+
InChIKeyUEPCGDQHOZCANJ-ZRDIBKRKSA-N
MW331.42 g/mol
LogP4.59
Rot. Bonds5

About 2-[(E)-3-[6-(cyclohexylamino)-3-pyridinyl]-3-oxoprop-1-enyl]benzonitrile

2-[(E)-3-[6-(cyclohexylamino)-3-pyridinyl]-3-oxoprop-1-enyl]benzonitrile (PubChem CID 46880768) has the molecular formula C21H21N3O and a molecular weight of 331.42 g/mol. Its IUPAC name is 2-[(E)-3-[6-(cyclohexylamino)-3-pyridinyl]-3-oxoprop-1-enyl]benzonitrile.

Molecular Properties

Compound Name2-[(E)-3-[6-(cyclohexylamino)-3-pyridinyl]-3-oxoprop-1-enyl]benzonitrile
PubChem CID46880768
Molecular FormulaC21H21N3O
Molecular Weight331.42 g/mol
Exact Mass331.17
IUPAC Name2-[(E)-3-[6-(cyclohexylamino)-3-pyridinyl]-3-oxoprop-1-enyl]benzonitrile
SMILESN#Cc1ccccc1/C=C/C(=O)c1ccc(NC2CCCCC2)nc1
InChIInChI=1S/C21H21N3O/c22-14-17-7-5-4-6-16(17)10-12-20(25)18-11-13-21(23-15-18)24-19-8-2-1-3-9-19/h4-7,10-13,15,19H,1-3,8-9H2,(H,23,24)/b12-10+
InChIKeyUEPCGDQHOZCANJ-ZRDIBKRKSA-N
XLogP4.59
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-[6-(cyclohexylamino)-3-pyridinyl]-3-oxoprop-1-enyl]benzonitrile?
The IUPAC name of 2-[(E)-3-[6-(cyclohexylamino)-3-pyridinyl]-3-oxoprop-1-enyl]benzonitrile (CID 46880768) is 2-[(E)-3-[6-(cyclohexylamino)-3-pyridinyl]-3-oxoprop-1-enyl]benzonitrile.
What is the SMILES notation for 2-[(E)-3-[6-(cyclohexylamino)-3-pyridinyl]-3-oxoprop-1-enyl]benzonitrile?
The canonical SMILES for 2-[(E)-3-[6-(cyclohexylamino)-3-pyridinyl]-3-oxoprop-1-enyl]benzonitrile is N#Cc1ccccc1/C=C/C(=O)c1ccc(NC2CCCCC2)nc1.
What is the InChIKey of 2-[(E)-3-[6-(cyclohexylamino)-3-pyridinyl]-3-oxoprop-1-enyl]benzonitrile?
The InChIKey is UEPCGDQHOZCANJ-ZRDIBKRKSA-N. The full InChI is InChI=1S/C21H21N3O/c22-14-17-7-5-4-6-16(17)10-12-20(25)18-11-13-21(23-15-18)24-19-8-2-1-3-9-19/h4-7,10-13,15,19H,1-3,8-9H2,(H,23,24)/b12-10+.
What are the key properties of 2-[(E)-3-[6-(cyclohexylamino)-3-pyridinyl]-3-oxoprop-1-enyl]benzonitrile?
2-[(E)-3-[6-(cyclohexylamino)-3-pyridinyl]-3-oxoprop-1-enyl]benzonitrile has a molecular weight of 331.42 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-[6-(cyclohexylamino)-3-pyridinyl]-3-oxoprop-1-enyl]benzonitrile is sourced from PubChem (CID 46880768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).