(E)-1-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-3-(4-methoxyphenyl)prop-2-en-1-one

C16H21NO4 — CID 102934428

IUPAC(E)-1-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)N2CC(C)OC(CO)C2)cc1
InChIInChI=1S/C16H21NO4/c1-12-9-17(10-15(11-18)21-12)16(19)8-5-13-3-6-14(20-2)7-4-13/h3-8,12,15,18H,9-11H2,1-2H3/b8-5+
InChIKeyILSKWDPNHHPOOV-VMPITWQZSA-N
MW291.35 g/mol
LogP1.32
Rot. Bonds4

About (E)-1-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-3-(4-methoxyphenyl)prop-2-en-1-one

(E)-1-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-3-(4-methoxyphenyl)prop-2-en-1-one (PubChem CID 102934428) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is (E)-1-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-3-(4-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
PubChem CID102934428
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name(E)-1-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)N2CC(C)OC(CO)C2)cc1
InChIInChI=1S/C16H21NO4/c1-12-9-17(10-15(11-18)21-12)16(19)8-5-13-3-6-14(20-2)7-4-13/h3-8,12,15,18H,9-11H2,1-2H3/b8-5+
InChIKeyILSKWDPNHHPOOV-VMPITWQZSA-N
XLogP1.32
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-2-(4-methoxyphenoxy)ethanone
CID 102934536
1-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-2-(4-methoxyphenyl)sulfanylethanone
CID 102934744
(E)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 27912646
(E)-1-[4-(hydroxymethyl)piperidin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 60958280
(E)-3-(5-chlorothiophen-2-yl)-1-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]prop-2-en-1-one
CID 102934202
(E)-1-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-3-(2-methylpyrazol-3-yl)prop-2-en-1-one
CID 102934172
(E)-3-(4-methoxyphenyl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one
CID 881729
[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
CID 7740310
(E)-3-(4-methoxyphenyl)-1-[(3R)-3-methylpiperidin-1-yl]prop-2-en-1-one
CID 898049
(E)-3-(4-methoxyphenyl)-1-[(2R,5R)-4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
CID 1009678
(E)-3-(4-methoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 773630
(E)-1-(2,6-dimethylmorpholin-4-yl)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-en-1-one
CID 46531862

Frequently Asked Questions

What is the IUPAC name of (E)-1-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-3-(4-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-3-(4-methoxyphenyl)prop-2-en-1-one (CID 102934428) is (E)-1-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-3-(4-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-3-(4-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-3-(4-methoxyphenyl)prop-2-en-1-one is COc1ccc(/C=C/C(=O)N2CC(C)OC(CO)C2)cc1.
What is the InChIKey of (E)-1-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-3-(4-methoxyphenyl)prop-2-en-1-one?
The InChIKey is ILSKWDPNHHPOOV-VMPITWQZSA-N. The full InChI is InChI=1S/C16H21NO4/c1-12-9-17(10-15(11-18)21-12)16(19)8-5-13-3-6-14(20-2)7-4-13/h3-8,12,15,18H,9-11H2,1-2H3/b8-5+.
What are the key properties of (E)-1-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-3-(4-methoxyphenyl)prop-2-en-1-one?
(E)-1-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-3-(4-methoxyphenyl)prop-2-en-1-one has a molecular weight of 291.35 g/mol, XLogP of 1.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-3-(4-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 102934428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).