(E)-3-(dimethylamino)-1-(1,2-dimethyl-4-phenylcyclohexa-2,5-dien-1-yl)prop-2-en-1-one

C19H23NO — CID 69397625

IUPAC(E)-3-(dimethylamino)-1-(1,2-dimethyl-4-phenylcyclohexa-2,5-dien-1-yl)prop-2-en-1-one
SMILESCC1=CC(c2ccccc2)C=CC1(C)C(=O)/C=C/N(C)C
InChIInChI=1S/C19H23NO/c1-15-14-17(16-8-6-5-7-9-16)10-12-19(15,2)18(21)11-13-20(3)4/h5-14,17H,1-4H3/b13-11+
InChIKeyVMZLIQCGPBHEFB-ACCUITESSA-N
MW281.40 g/mol
LogP3.94
Rot. Bonds4

About (E)-3-(dimethylamino)-1-(1,2-dimethyl-4-phenylcyclohexa-2,5-dien-1-yl)prop-2-en-1-one

(E)-3-(dimethylamino)-1-(1,2-dimethyl-4-phenylcyclohexa-2,5-dien-1-yl)prop-2-en-1-one (PubChem CID 69397625) has the molecular formula C19H23NO and a molecular weight of 281.40 g/mol. Its IUPAC name is (E)-3-(dimethylamino)-1-(1,2-dimethyl-4-phenylcyclohexa-2,5-dien-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(dimethylamino)-1-(1,2-dimethyl-4-phenylcyclohexa-2,5-dien-1-yl)prop-2-en-1-one
PubChem CID69397625
Molecular FormulaC19H23NO
Molecular Weight281.40 g/mol
Exact Mass281.18
IUPAC Name(E)-3-(dimethylamino)-1-(1,2-dimethyl-4-phenylcyclohexa-2,5-dien-1-yl)prop-2-en-1-one
SMILESCC1=CC(c2ccccc2)C=CC1(C)C(=O)/C=C/N(C)C
InChIInChI=1S/C19H23NO/c1-15-14-17(16-8-6-5-7-9-16)10-12-19(15,2)18(21)11-13-20(3)4/h5-14,17H,1-4H3/b13-11+
InChIKeyVMZLIQCGPBHEFB-ACCUITESSA-N
XLogP3.94
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-3-(dimethylamino)-1-(1,2-dimethyl-4-phenylcyclohexa-2,5-dien-1-yl)prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-(dimethylamino)-1-(1,2-dimethyl-4-phenylcyclohexa-2,5-dien-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(dimethylamino)-1-(1,2-dimethyl-4-phenylcyclohexa-2,5-dien-1-yl)prop-2-en-1-one (CID 69397625) is (E)-3-(dimethylamino)-1-(1,2-dimethyl-4-phenylcyclohexa-2,5-dien-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(dimethylamino)-1-(1,2-dimethyl-4-phenylcyclohexa-2,5-dien-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(dimethylamino)-1-(1,2-dimethyl-4-phenylcyclohexa-2,5-dien-1-yl)prop-2-en-1-one is CC1=CC(c2ccccc2)C=CC1(C)C(=O)/C=C/N(C)C.
What is the InChIKey of (E)-3-(dimethylamino)-1-(1,2-dimethyl-4-phenylcyclohexa-2,5-dien-1-yl)prop-2-en-1-one?
The InChIKey is VMZLIQCGPBHEFB-ACCUITESSA-N. The full InChI is InChI=1S/C19H23NO/c1-15-14-17(16-8-6-5-7-9-16)10-12-19(15,2)18(21)11-13-20(3)4/h5-14,17H,1-4H3/b13-11+.
What are the key properties of (E)-3-(dimethylamino)-1-(1,2-dimethyl-4-phenylcyclohexa-2,5-dien-1-yl)prop-2-en-1-one?
(E)-3-(dimethylamino)-1-(1,2-dimethyl-4-phenylcyclohexa-2,5-dien-1-yl)prop-2-en-1-one has a molecular weight of 281.40 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(dimethylamino)-1-(1,2-dimethyl-4-phenylcyclohexa-2,5-dien-1-yl)prop-2-en-1-one is sourced from PubChem (CID 69397625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).