2-[[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]-(oxan-4-yl)amino]acetic acid

C18H23NO6 — CID 129009136

IUPAC2-[[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]-(oxan-4-yl)amino]acetic acid
SMILESCOc1cc(/C=C/C(=O)N(CC(=O)O)C2CCOCC2)cc(OC)c1
InChIInChI=1S/C18H23NO6/c1-23-15-9-13(10-16(11-15)24-2)3-4-17(20)19(12-18(21)22)14-5-7-25-8-6-14/h3-4,9-11,14H,5-8,12H2,1-2H3,(H,21,22)/b4-3+
InChIKeyKUVOHBGXMCZKAD-ONEGZZNKSA-N
MW349.38 g/mol
LogP1.81
Rot. Bonds7

About 2-[[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]-(oxan-4-yl)amino]acetic acid

2-[[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]-(oxan-4-yl)amino]acetic acid (PubChem CID 129009136) has the molecular formula C18H23NO6 and a molecular weight of 349.38 g/mol. Its IUPAC name is 2-[[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]-(oxan-4-yl)amino]acetic acid.

Molecular Properties

Compound Name2-[[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]-(oxan-4-yl)amino]acetic acid
PubChem CID129009136
Molecular FormulaC18H23NO6
Molecular Weight349.38 g/mol
Exact Mass349.15
IUPAC Name2-[[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]-(oxan-4-yl)amino]acetic acid
SMILESCOc1cc(/C=C/C(=O)N(CC(=O)O)C2CCOCC2)cc(OC)c1
InChIInChI=1S/C18H23NO6/c1-23-15-9-13(10-16(11-15)24-2)3-4-17(20)19(12-18(21)22)14-5-7-25-8-6-14/h3-4,9-11,14H,5-8,12H2,1-2H3,(H,21,22)/b4-3+
InChIKeyKUVOHBGXMCZKAD-ONEGZZNKSA-N
XLogP1.81
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Cinepazet
CID 6434395
Morpholine, 4-(3,4,5-trimethoxycinnamoyl)-
CID 6438283
1-[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]-2,3-dihydropyridin-6-one
CID 118689457
Cinepazet Maleate
CID 6434394
(2E,4E)-5-(3,5-dimethoxyphenyl)-1-piperidin-1-ylpenta-2,4-dien-1-one
CID 71550023
Morpholine, 3-methyl-4-(3,4,5-trimethoxycinnamoyl)-
CID 6437893
1-Piperazineacetic acid, 4-(3,4,5-trimethoxycinnamoyl)-, ethyl ester, maleate
CID 6445202
1-Piperazineacetic acid, 4-(3,4,5-trimethoxycinnamoyl)-, ethyl ester, hydrochloride
CID 6445258
1-Piperazineacetamide, N,N-dipropyl-4-(3',4',5'-trimethoxycinnamoyl)-, maleate
CID 6445276
1-Piperazineacetamide, N,N-diisopropyl-4'-(3,4,5-trimethoxycinnamoyl)-, maleate
CID 6445291
Cinepazic Acid
CID 6443799
(2E)-1-(2,6-dimethylmorpholin-4-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 5734104

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]-(oxan-4-yl)amino]acetic acid?
The IUPAC name of 2-[[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]-(oxan-4-yl)amino]acetic acid (CID 129009136) is 2-[[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]-(oxan-4-yl)amino]acetic acid.
What is the SMILES notation for 2-[[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]-(oxan-4-yl)amino]acetic acid?
The canonical SMILES for 2-[[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]-(oxan-4-yl)amino]acetic acid is COc1cc(/C=C/C(=O)N(CC(=O)O)C2CCOCC2)cc(OC)c1.
What is the InChIKey of 2-[[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]-(oxan-4-yl)amino]acetic acid?
The InChIKey is KUVOHBGXMCZKAD-ONEGZZNKSA-N. The full InChI is InChI=1S/C18H23NO6/c1-23-15-9-13(10-16(11-15)24-2)3-4-17(20)19(12-18(21)22)14-5-7-25-8-6-14/h3-4,9-11,14H,5-8,12H2,1-2H3,(H,21,22)/b4-3+.
What are the key properties of 2-[[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]-(oxan-4-yl)amino]acetic acid?
2-[[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]-(oxan-4-yl)amino]acetic acid has a molecular weight of 349.38 g/mol, XLogP of 1.81, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]-(oxan-4-yl)amino]acetic acid is sourced from PubChem (CID 129009136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).