(E)-1-(3,4-diethoxyphenyl)-5-(dimethylamino)pent-1-en-3-one chloride

C17H25ClNO3- — CID 21228695

IUPAC(E)-1-(3,4-diethoxyphenyl)-5-(dimethylamino)pent-1-en-3-one chloride
SMILESCCOc1ccc(/C=C/C(=O)CCN(C)C)cc1OCC.[Cl-]
InChIInChI=1S/C17H25NO3.ClH/c1-5-20-16-10-8-14(13-17(16)21-6-2)7-9-15(19)11-12-18(3)4;/h7-10,13H,5-6,11-12H2,1-4H3;1H/p-1/b9-7+;
InChIKeyPCQQFBBMDBVIGP-BXTVWIJMSA-M
MW326.84 g/mol
LogP0.02
Rot. Bonds9

About (E)-1-(3,4-diethoxyphenyl)-5-(dimethylamino)pent-1-en-3-one chloride

(E)-1-(3,4-diethoxyphenyl)-5-(dimethylamino)pent-1-en-3-one chloride (PubChem CID 21228695) has the molecular formula C17H25ClNO3- and a molecular weight of 326.84 g/mol. Its IUPAC name is (E)-1-(3,4-diethoxyphenyl)-5-(dimethylamino)pent-1-en-3-one chloride.

Molecular Properties

Compound Name(E)-1-(3,4-diethoxyphenyl)-5-(dimethylamino)pent-1-en-3-one chloride
PubChem CID21228695
Molecular FormulaC17H25ClNO3-
Molecular Weight326.84 g/mol
Exact Mass326.15
IUPAC Name(E)-1-(3,4-diethoxyphenyl)-5-(dimethylamino)pent-1-en-3-one chloride
SMILESCCOc1ccc(/C=C/C(=O)CCN(C)C)cc1OCC.[Cl-]
InChIInChI=1S/C17H25NO3.ClH/c1-5-20-16-10-8-14(13-17(16)21-6-2)7-9-15(19)11-12-18(3)4;/h7-10,13H,5-6,11-12H2,1-4H3;1H/p-1/b9-7+;
InChIKeyPCQQFBBMDBVIGP-BXTVWIJMSA-M
XLogP0.02
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.84
LogP ≤ 50.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-diethoxyphenyl)-N-methoxy-N-methylprop-2-enamide
CID 102603198
3-(3,4-diethoxyphenyl)prop-2-enamide
CID 75266278
(1E,6E)-1-(4-ethoxy-3-methoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 176896377
3-(3-ethoxy-4-methoxyphenyl)-N-methoxy-N-methylprop-2-enamide
CID 102603194
N-(2-cyanoethyl)-3-(3,4-diethoxyphenyl)-N-methylprop-2-enamide
CID 78805506
3-(3,4-diethoxyphenyl)-N-propylprop-2-enamide
CID 102603082
1-(3-ethoxy-4-hydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 67010274
3-[3-ethoxy-4-(ethoxymethoxy)phenyl]prop-2-enoic acid
CID 77066570
3-(4-butoxy-3-ethoxyphenyl)prop-2-enoic acid
CID 3838298
3-[3-(3,4-diethoxyphenyl)prop-2-enoylamino]propanoic acid
CID 131846364
(E)-3-(3,4-diethoxyphenyl)-N-ethyl-N-(2-methylprop-2-enyl)prop-2-enamide
CID 60592337
(E)-3-(3,4-diethoxyphenyl)-N-[4-(dimethylamino)phenyl]prop-2-enamide
CID 1178498

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3,4-diethoxyphenyl)-5-(dimethylamino)pent-1-en-3-one chloride?
The IUPAC name of (E)-1-(3,4-diethoxyphenyl)-5-(dimethylamino)pent-1-en-3-one chloride (CID 21228695) is (E)-1-(3,4-diethoxyphenyl)-5-(dimethylamino)pent-1-en-3-one chloride.
What is the SMILES notation for (E)-1-(3,4-diethoxyphenyl)-5-(dimethylamino)pent-1-en-3-one chloride?
The canonical SMILES for (E)-1-(3,4-diethoxyphenyl)-5-(dimethylamino)pent-1-en-3-one chloride is CCOc1ccc(/C=C/C(=O)CCN(C)C)cc1OCC.[Cl-].
What is the InChIKey of (E)-1-(3,4-diethoxyphenyl)-5-(dimethylamino)pent-1-en-3-one chloride?
The InChIKey is PCQQFBBMDBVIGP-BXTVWIJMSA-M. The full InChI is InChI=1S/C17H25NO3.ClH/c1-5-20-16-10-8-14(13-17(16)21-6-2)7-9-15(19)11-12-18(3)4;/h7-10,13H,5-6,11-12H2,1-4H3;1H/p-1/b9-7+;.
What are the key properties of (E)-1-(3,4-diethoxyphenyl)-5-(dimethylamino)pent-1-en-3-one chloride?
(E)-1-(3,4-diethoxyphenyl)-5-(dimethylamino)pent-1-en-3-one chloride has a molecular weight of 326.84 g/mol, XLogP of 0.02, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3,4-diethoxyphenyl)-5-(dimethylamino)pent-1-en-3-one chloride is sourced from PubChem (CID 21228695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).