6-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]cyclohex-2-en-1-one

C17H21NO — CID 155146778

IUPAC6-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]cyclohex-2-en-1-one
SMILESCN(C)c1ccc(/C=C/CC2CCC=CC2=O)cc1
InChIInChI=1S/C17H21NO/c1-18(2)16-12-10-14(11-13-16)6-5-8-15-7-3-4-9-17(15)19/h4-6,9-13,15H,3,7-8H2,1-2H3/b6-5+
InChIKeyPFVDGZDQXLRYNS-AATRIKPKSA-N
MW255.36 g/mol
LogP3.69
Rot. Bonds4

About 6-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]cyclohex-2-en-1-one

6-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]cyclohex-2-en-1-one (PubChem CID 155146778) has the molecular formula C17H21NO and a molecular weight of 255.36 g/mol. Its IUPAC name is 6-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name6-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]cyclohex-2-en-1-one
PubChem CID155146778
Molecular FormulaC17H21NO
Molecular Weight255.36 g/mol
Exact Mass255.16
IUPAC Name6-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]cyclohex-2-en-1-one
SMILESCN(C)c1ccc(/C=C/CC2CCC=CC2=O)cc1
InChIInChI=1S/C17H21NO/c1-18(2)16-12-10-14(11-13-16)6-5-8-15-7-3-4-9-17(15)19/h4-6,9-13,15H,3,7-8H2,1-2H3/b6-5+
InChIKeyPFVDGZDQXLRYNS-AATRIKPKSA-N
XLogP3.69
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]cyclohex-2-en-1-one?
The IUPAC name of 6-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]cyclohex-2-en-1-one (CID 155146778) is 6-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]cyclohex-2-en-1-one.
What is the SMILES notation for 6-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]cyclohex-2-en-1-one?
The canonical SMILES for 6-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]cyclohex-2-en-1-one is CN(C)c1ccc(/C=C/CC2CCC=CC2=O)cc1.
What is the InChIKey of 6-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]cyclohex-2-en-1-one?
The InChIKey is PFVDGZDQXLRYNS-AATRIKPKSA-N. The full InChI is InChI=1S/C17H21NO/c1-18(2)16-12-10-14(11-13-16)6-5-8-15-7-3-4-9-17(15)19/h4-6,9-13,15H,3,7-8H2,1-2H3/b6-5+.
What are the key properties of 6-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]cyclohex-2-en-1-one?
6-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]cyclohex-2-en-1-one has a molecular weight of 255.36 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]cyclohex-2-en-1-one is sourced from PubChem (CID 155146778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).