(E)-5-[2-(diethylamino)ethyl-methylamino]-4,4-dimethyl-1-phenylpent-1-en-3-one

C20H32N2O — CID 6069578

IUPAC(E)-5-[2-(diethylamino)ethyl-methylamino]-4,4-dimethyl-1-phenylpent-1-en-3-one
SMILESCCN(CC)CCN(C)CC(C)(C)C(=O)/C=C/c1ccccc1
InChIInChI=1S/C20H32N2O/c1-6-22(7-2)16-15-21(5)17-20(3,4)19(23)14-13-18-11-9-8-10-12-18/h8-14H,6-7,15-17H2,1-5H3/b14-13+
InChIKeyGTOPBSPPQBJUJM-BUHFOSPRSA-N
MW316.49 g/mol
LogP3.57
Rot. Bonds10

About (E)-5-[2-(diethylamino)ethyl-methylamino]-4,4-dimethyl-1-phenylpent-1-en-3-one

(E)-5-[2-(diethylamino)ethyl-methylamino]-4,4-dimethyl-1-phenylpent-1-en-3-one (PubChem CID 6069578) has the molecular formula C20H32N2O and a molecular weight of 316.49 g/mol. Its IUPAC name is (E)-5-[2-(diethylamino)ethyl-methylamino]-4,4-dimethyl-1-phenylpent-1-en-3-one.

Molecular Properties

Compound Name(E)-5-[2-(diethylamino)ethyl-methylamino]-4,4-dimethyl-1-phenylpent-1-en-3-one
PubChem CID6069578
Molecular FormulaC20H32N2O
Molecular Weight316.49 g/mol
Exact Mass316.25
IUPAC Name(E)-5-[2-(diethylamino)ethyl-methylamino]-4,4-dimethyl-1-phenylpent-1-en-3-one
SMILESCCN(CC)CCN(C)CC(C)(C)C(=O)/C=C/c1ccccc1
InChIInChI=1S/C20H32N2O/c1-6-22(7-2)16-15-21(5)17-20(3,4)19(23)14-13-18-11-9-8-10-12-18/h8-14H,6-7,15-17H2,1-5H3/b14-13+
InChIKeyGTOPBSPPQBJUJM-BUHFOSPRSA-N
XLogP3.57
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.49
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-5-[2-(diethylamino)ethyl-methylamino]-4,4-dimethyl-1-phenylpent-1-en-3-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)-5-[2-(diethylamino)ethyl-methylamino]-4,4-dimethyl-1-phenylpent-1-en-3-one?
The IUPAC name of (E)-5-[2-(diethylamino)ethyl-methylamino]-4,4-dimethyl-1-phenylpent-1-en-3-one (CID 6069578) is (E)-5-[2-(diethylamino)ethyl-methylamino]-4,4-dimethyl-1-phenylpent-1-en-3-one.
What is the SMILES notation for (E)-5-[2-(diethylamino)ethyl-methylamino]-4,4-dimethyl-1-phenylpent-1-en-3-one?
The canonical SMILES for (E)-5-[2-(diethylamino)ethyl-methylamino]-4,4-dimethyl-1-phenylpent-1-en-3-one is CCN(CC)CCN(C)CC(C)(C)C(=O)/C=C/c1ccccc1.
What is the InChIKey of (E)-5-[2-(diethylamino)ethyl-methylamino]-4,4-dimethyl-1-phenylpent-1-en-3-one?
The InChIKey is GTOPBSPPQBJUJM-BUHFOSPRSA-N. The full InChI is InChI=1S/C20H32N2O/c1-6-22(7-2)16-15-21(5)17-20(3,4)19(23)14-13-18-11-9-8-10-12-18/h8-14H,6-7,15-17H2,1-5H3/b14-13+.
What are the key properties of (E)-5-[2-(diethylamino)ethyl-methylamino]-4,4-dimethyl-1-phenylpent-1-en-3-one?
(E)-5-[2-(diethylamino)ethyl-methylamino]-4,4-dimethyl-1-phenylpent-1-en-3-one has a molecular weight of 316.49 g/mol, XLogP of 3.57, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-[2-(diethylamino)ethyl-methylamino]-4,4-dimethyl-1-phenylpent-1-en-3-one is sourced from PubChem (CID 6069578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).