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

C20H33BrN2O — CID 6514962

IUPAC(E)-5-[2-(diethylamino)ethyl-methylamino]-4,4-dimethyl-1-phenylpent-1-en-3-one;hydrobromide
SMILESBr.CCN(CC)CCN(C)CC(C)(C)C(=O)/C=C/c1ccccc1
InChIInChI=1S/C20H32N2O.BrH/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;1H/b14-13+;
InChIKeyNPIWDNQSNBNJKI-IERUDJENSA-N
MW397.40 g/mol
LogP4.15
Rot. Bonds10

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

(E)-5-[2-(diethylamino)ethyl-methylamino]-4,4-dimethyl-1-phenylpent-1-en-3-one;hydrobromide (PubChem CID 6514962) has the molecular formula C20H33BrN2O and a molecular weight of 397.40 g/mol. Its IUPAC name is (E)-5-[2-(diethylamino)ethyl-methylamino]-4,4-dimethyl-1-phenylpent-1-en-3-one;hydrobromide.

Molecular Properties

Compound Name(E)-5-[2-(diethylamino)ethyl-methylamino]-4,4-dimethyl-1-phenylpent-1-en-3-one;hydrobromide
PubChem CID6514962
Molecular FormulaC20H33BrN2O
Molecular Weight397.40 g/mol
Exact Mass396.18
IUPAC Name(E)-5-[2-(diethylamino)ethyl-methylamino]-4,4-dimethyl-1-phenylpent-1-en-3-one;hydrobromide
SMILESBr.CCN(CC)CCN(C)CC(C)(C)C(=O)/C=C/c1ccccc1
InChIInChI=1S/C20H32N2O.BrH/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;1H/b14-13+;
InChIKeyNPIWDNQSNBNJKI-IERUDJENSA-N
XLogP4.15
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.40
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z,4S)-4-[(dimethylamino)methyl]-4-methyl-1-phenyloct-1-en-3-one
CID 92528789
2-hydroxy-3-oxo-5-phenylpent-4-ene-2-sulfonic acid
CID 141200836
ethyl (E)-2,2-dimethyl-3-oxo-5-phenylpent-4-enoate
CID 102065413
2-[ethyl(3-phenylprop-2-enoyl)amino]-2-methylpropanoic acid
CID 76949889
(E)-N-carbamoyl-N-ethyl-3-phenylprop-2-enamide
CID 70155111
N,N-diethyl-2-oxo-4-phenylbut-3-enamide
CID 57095227
ethanol;3-phenylprop-2-enoic acid
CID 158830805
N'-ethyl-N,N-dimethyl-N'-(3-phenylprop-2-enyl)ethane-1,2-diamine
CID 2845846
(E)-5-(diethylamino)-1-(4-methylphenyl)pent-1-en-3-one;hydrobromide
CID 5386927
3-phenylprop-2-enoic acid;hydrobromide
CID 172826551
(E)-1,3-diphenylprop-2-en-1-one;ethane;propane;(E)-stilbene
CID 163750701
6,6-dimethyl-1-phenylhept-1-ene-3,5-dione
CID 54280187

Frequently Asked Questions

What is the IUPAC name of (E)-5-[2-(diethylamino)ethyl-methylamino]-4,4-dimethyl-1-phenylpent-1-en-3-one;hydrobromide?
The IUPAC name of (E)-5-[2-(diethylamino)ethyl-methylamino]-4,4-dimethyl-1-phenylpent-1-en-3-one;hydrobromide (CID 6514962) is (E)-5-[2-(diethylamino)ethyl-methylamino]-4,4-dimethyl-1-phenylpent-1-en-3-one;hydrobromide.
What is the SMILES notation for (E)-5-[2-(diethylamino)ethyl-methylamino]-4,4-dimethyl-1-phenylpent-1-en-3-one;hydrobromide?
The canonical SMILES for (E)-5-[2-(diethylamino)ethyl-methylamino]-4,4-dimethyl-1-phenylpent-1-en-3-one;hydrobromide is Br.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;hydrobromide?
The InChIKey is NPIWDNQSNBNJKI-IERUDJENSA-N. The full InChI is InChI=1S/C20H32N2O.BrH/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;1H/b14-13+;.
What are the key properties of (E)-5-[2-(diethylamino)ethyl-methylamino]-4,4-dimethyl-1-phenylpent-1-en-3-one;hydrobromide?
(E)-5-[2-(diethylamino)ethyl-methylamino]-4,4-dimethyl-1-phenylpent-1-en-3-one;hydrobromide has a molecular weight of 397.40 g/mol, XLogP of 4.15, 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;hydrobromide is sourced from PubChem (CID 6514962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).