(E)-3-(4-butoxy-3-methoxyphenyl)-1-(2,2-dimethylmorpholin-4-yl)prop-2-en-1-one

C20H29NO4 — CID 55675477

IUPAC(E)-3-(4-butoxy-3-methoxyphenyl)-1-(2,2-dimethylmorpholin-4-yl)prop-2-en-1-one
SMILESCCCCOc1ccc(/C=C/C(=O)N2CCOC(C)(C)C2)cc1OC
InChIInChI=1S/C20H29NO4/c1-5-6-12-24-17-9-7-16(14-18(17)23-4)8-10-19(22)21-11-13-25-20(2,3)15-21/h7-10,14H,5-6,11-13,15H2,1-4H3/b10-8+
InChIKeyBHLKPPQWBVAOSG-CSKARUKUSA-N
MW347.46 g/mol
LogP3.52
Rot. Bonds7

About (E)-3-(4-butoxy-3-methoxyphenyl)-1-(2,2-dimethylmorpholin-4-yl)prop-2-en-1-one

(E)-3-(4-butoxy-3-methoxyphenyl)-1-(2,2-dimethylmorpholin-4-yl)prop-2-en-1-one (PubChem CID 55675477) has the molecular formula C20H29NO4 and a molecular weight of 347.46 g/mol. Its IUPAC name is (E)-3-(4-butoxy-3-methoxyphenyl)-1-(2,2-dimethylmorpholin-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-butoxy-3-methoxyphenyl)-1-(2,2-dimethylmorpholin-4-yl)prop-2-en-1-one
PubChem CID55675477
Molecular FormulaC20H29NO4
Molecular Weight347.46 g/mol
Exact Mass347.21
IUPAC Name(E)-3-(4-butoxy-3-methoxyphenyl)-1-(2,2-dimethylmorpholin-4-yl)prop-2-en-1-one
SMILESCCCCOc1ccc(/C=C/C(=O)N2CCOC(C)(C)C2)cc1OC
InChIInChI=1S/C20H29NO4/c1-5-6-12-24-17-9-7-16(14-18(17)23-4)8-10-19(22)21-11-13-25-20(2,3)15-21/h7-10,14H,5-6,11-13,15H2,1-4H3/b10-8+
InChIKeyBHLKPPQWBVAOSG-CSKARUKUSA-N
XLogP3.52
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2,2-dimethylmorpholin-4-yl)-(4-hexoxy-3-methoxyphenyl)methanone
CID 55657290
1-[(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl]piperidine-4-sulfonyl fluoride
CID 166409046
(E)-3-(3-methoxy-4-propoxyphenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
CID 19167488
(E)-3-(3-methoxy-4-propoxyphenyl)-1-piperazin-1-ylprop-2-en-1-one
CID 39306054
(E)-3-(4-butoxy-3-methoxyphenyl)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)prop-2-en-1-one
CID 30218903
(E)-3-(4-butoxy-3-methoxyphenyl)-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]prop-2-en-1-one
CID 55917622
(E)-3-(4-butoxy-3-methoxyphenyl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 26868796
(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl chloride
CID 21322652
N-[1-[(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl]piperidin-4-yl]benzamide
CID 34424345
3-(3,4-dimethoxyphenyl)-1-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one
CID 4690668
(E)-3-(3-aminophenyl)-1-(2,2-dimethylmorpholin-4-yl)prop-2-en-1-one
CID 115342969
(E)-3-(4-butoxy-3-methoxyphenyl)-N-propylprop-2-enamide
CID 52892563

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-butoxy-3-methoxyphenyl)-1-(2,2-dimethylmorpholin-4-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(4-butoxy-3-methoxyphenyl)-1-(2,2-dimethylmorpholin-4-yl)prop-2-en-1-one (CID 55675477) is (E)-3-(4-butoxy-3-methoxyphenyl)-1-(2,2-dimethylmorpholin-4-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-butoxy-3-methoxyphenyl)-1-(2,2-dimethylmorpholin-4-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-butoxy-3-methoxyphenyl)-1-(2,2-dimethylmorpholin-4-yl)prop-2-en-1-one is CCCCOc1ccc(/C=C/C(=O)N2CCOC(C)(C)C2)cc1OC.
What is the InChIKey of (E)-3-(4-butoxy-3-methoxyphenyl)-1-(2,2-dimethylmorpholin-4-yl)prop-2-en-1-one?
The InChIKey is BHLKPPQWBVAOSG-CSKARUKUSA-N. The full InChI is InChI=1S/C20H29NO4/c1-5-6-12-24-17-9-7-16(14-18(17)23-4)8-10-19(22)21-11-13-25-20(2,3)15-21/h7-10,14H,5-6,11-13,15H2,1-4H3/b10-8+.
What are the key properties of (E)-3-(4-butoxy-3-methoxyphenyl)-1-(2,2-dimethylmorpholin-4-yl)prop-2-en-1-one?
(E)-3-(4-butoxy-3-methoxyphenyl)-1-(2,2-dimethylmorpholin-4-yl)prop-2-en-1-one has a molecular weight of 347.46 g/mol, XLogP of 3.52, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-butoxy-3-methoxyphenyl)-1-(2,2-dimethylmorpholin-4-yl)prop-2-en-1-one is sourced from PubChem (CID 55675477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).