1-[2-[(6-acetyl-2,3-dimethoxyphenoxy)methyl]morpholin-4-yl]-2-methylpent-2-en-1-one

C21H29NO6 — CID 4685886

IUPAC1-[2-[(6-acetyl-2,3-dimethoxyphenoxy)methyl]morpholin-4-yl]-2-methylpent-2-en-1-one
SMILESCCC=C(C)C(=O)N1CCOC(COc2c(C(C)=O)ccc(OC)c2OC)C1
InChIInChI=1S/C21H29NO6/c1-6-7-14(2)21(24)22-10-11-27-16(12-22)13-28-19-17(15(3)23)8-9-18(25-4)20(19)26-5/h7-9,16H,6,10-13H2,1-5H3
InChIKeyDNMIBJKNZMEPOX-UHFFFAOYSA-N
MW391.46 g/mol
LogP2.87
Rot. Bonds8

About 1-[2-[(6-acetyl-2,3-dimethoxyphenoxy)methyl]morpholin-4-yl]-2-methylpent-2-en-1-one

1-[2-[(6-acetyl-2,3-dimethoxyphenoxy)methyl]morpholin-4-yl]-2-methylpent-2-en-1-one (PubChem CID 4685886) has the molecular formula C21H29NO6 and a molecular weight of 391.46 g/mol. Its IUPAC name is 1-[2-[(6-acetyl-2,3-dimethoxyphenoxy)methyl]morpholin-4-yl]-2-methylpent-2-en-1-one.

Molecular Properties

Compound Name1-[2-[(6-acetyl-2,3-dimethoxyphenoxy)methyl]morpholin-4-yl]-2-methylpent-2-en-1-one
PubChem CID4685886
Molecular FormulaC21H29NO6
Molecular Weight391.46 g/mol
Exact Mass391.20
IUPAC Name1-[2-[(6-acetyl-2,3-dimethoxyphenoxy)methyl]morpholin-4-yl]-2-methylpent-2-en-1-one
SMILESCCC=C(C)C(=O)N1CCOC(COc2c(C(C)=O)ccc(OC)c2OC)C1
InChIInChI=1S/C21H29NO6/c1-6-7-14(2)21(24)22-10-11-27-16(12-22)13-28-19-17(15(3)23)8-9-18(25-4)20(19)26-5/h7-9,16H,6,10-13H2,1-5H3
InChIKeyDNMIBJKNZMEPOX-UHFFFAOYSA-N
XLogP2.87
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[(6-acetyl-2,3-dimethoxyphenoxy)methyl]morpholin-4-yl]-2-(3-bromo-4-methoxyphenyl)ethanone
CID 3697779
methyl (2S)-2-[[2-[(6-acetyl-2,3-dimethoxyphenoxy)methyl]morpholine-4-carbonyl]amino]-4-methylsulfanylbutanoate
CID 74226792
2-[(6-acetyl-2,3-dimethoxyphenoxy)methyl]-N-(2-thiophen-2-ylethyl)morpholine-4-carboxamide
CID 3783712
1-[3,4-dimethoxy-2-[[4-(5-methoxy-1-benzofuran-2-carbonyl)morpholin-2-yl]methoxy]phenyl]ethanone
CID 3773726
(Z)-1-[(2R)-2-ethylmorpholin-4-yl]-2-methylpent-2-en-1-one
CID 95154056
(Z)-N-[2-[2-[(6-acetyl-2,3-dimethoxyphenoxy)methyl]morpholin-4-yl]-2-oxoethyl]-3-(furan-2-yl)prop-2-enamide
CID 74227353
1-[3,4-dimethoxy-2-[[4-(3-phenylcinnoline-4-carbonyl)morpholin-2-yl]methoxy]phenyl]ethanone
CID 6413219
1-[3,4-dimethoxy-2-[[4-[(3-methylthiophen-2-yl)methyl]morpholin-2-yl]methoxy]phenyl]ethanone
CID 74224424
[3-[[2-[(6-acetyl-2,3-dimethoxyphenoxy)methyl]morpholin-4-yl]methyl]phenyl] acetate
CID 3859572
1-[2-[(6-acetyl-2,3-dimethoxyphenoxy)methyl]morpholin-4-yl]-2-(5-chloro-1-benzothiophen-3-yl)ethanone
CID 3778258
1-[2-[(2-methoxyphenoxy)methyl]morpholin-4-yl]-2-(2,3,4-trimethoxyphenyl)ethanone
CID 46100107
1-[2-[(4-acetyl-3-methylphenoxy)methyl]morpholin-4-yl]-2-(3,4-dimethoxyphenyl)sulfanylethanone
CID 3854939

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(6-acetyl-2,3-dimethoxyphenoxy)methyl]morpholin-4-yl]-2-methylpent-2-en-1-one?
The IUPAC name of 1-[2-[(6-acetyl-2,3-dimethoxyphenoxy)methyl]morpholin-4-yl]-2-methylpent-2-en-1-one (CID 4685886) is 1-[2-[(6-acetyl-2,3-dimethoxyphenoxy)methyl]morpholin-4-yl]-2-methylpent-2-en-1-one.
What is the SMILES notation for 1-[2-[(6-acetyl-2,3-dimethoxyphenoxy)methyl]morpholin-4-yl]-2-methylpent-2-en-1-one?
The canonical SMILES for 1-[2-[(6-acetyl-2,3-dimethoxyphenoxy)methyl]morpholin-4-yl]-2-methylpent-2-en-1-one is CCC=C(C)C(=O)N1CCOC(COc2c(C(C)=O)ccc(OC)c2OC)C1.
What is the InChIKey of 1-[2-[(6-acetyl-2,3-dimethoxyphenoxy)methyl]morpholin-4-yl]-2-methylpent-2-en-1-one?
The InChIKey is DNMIBJKNZMEPOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO6/c1-6-7-14(2)21(24)22-10-11-27-16(12-22)13-28-19-17(15(3)23)8-9-18(25-4)20(19)26-5/h7-9,16H,6,10-13H2,1-5H3.
What are the key properties of 1-[2-[(6-acetyl-2,3-dimethoxyphenoxy)methyl]morpholin-4-yl]-2-methylpent-2-en-1-one?
1-[2-[(6-acetyl-2,3-dimethoxyphenoxy)methyl]morpholin-4-yl]-2-methylpent-2-en-1-one has a molecular weight of 391.46 g/mol, XLogP of 2.87, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(6-acetyl-2,3-dimethoxyphenoxy)methyl]morpholin-4-yl]-2-methylpent-2-en-1-one is sourced from PubChem (CID 4685886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).