[2,6-dimethoxy-4-[3-oxo-3-(piperidin-1-ylamino)prop-1-enyl]phenyl] acetate

C18H24N2O5 — CID 154049010

IUPAC[2,6-dimethoxy-4-[3-oxo-3-(piperidin-1-ylamino)prop-1-enyl]phenyl] acetate
SMILESCOc1cc(C=CC(=O)NN2CCCCC2)cc(OC)c1OC(C)=O
InChIInChI=1S/C18H24N2O5/c1-13(21)25-18-15(23-2)11-14(12-16(18)24-3)7-8-17(22)19-20-9-5-4-6-10-20/h7-8,11-12H,4-6,9-10H2,1-3H3,(H,19,22)
InChIKeyGUBQHLFSXGMWNS-UHFFFAOYSA-N
MW348.40 g/mol
LogP2.16
Rot. Bonds6

About [2,6-dimethoxy-4-[3-oxo-3-(piperidin-1-ylamino)prop-1-enyl]phenyl] acetate

[2,6-dimethoxy-4-[3-oxo-3-(piperidin-1-ylamino)prop-1-enyl]phenyl] acetate (PubChem CID 154049010) has the molecular formula C18H24N2O5 and a molecular weight of 348.40 g/mol. Its IUPAC name is [2,6-dimethoxy-4-[3-oxo-3-(piperidin-1-ylamino)prop-1-enyl]phenyl] acetate.

Molecular Properties

Compound Name[2,6-dimethoxy-4-[3-oxo-3-(piperidin-1-ylamino)prop-1-enyl]phenyl] acetate
PubChem CID154049010
Molecular FormulaC18H24N2O5
Molecular Weight348.40 g/mol
Exact Mass348.17
IUPAC Name[2,6-dimethoxy-4-[3-oxo-3-(piperidin-1-ylamino)prop-1-enyl]phenyl] acetate
SMILESCOc1cc(C=CC(=O)NN2CCCCC2)cc(OC)c1OC(C)=O
InChIInChI=1S/C18H24N2O5/c1-13(21)25-18-15(23-2)11-14(12-16(18)24-3)7-8-17(22)19-20-9-5-4-6-10-20/h7-8,11-12H,4-6,9-10H2,1-3H3,(H,19,22)
InChIKeyGUBQHLFSXGMWNS-UHFFFAOYSA-N
XLogP2.16
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[(E)-3-(cyclopropylamino)-3-oxoprop-1-enyl]-2,6-dimethoxyphenyl] acetate
CID 90287761
methyl 3-(4-acetyloxy-3,5-dimethoxyphenyl)prop-2-enoate
CID 72738902
[4-[(E)-3,5-dioxohex-1-enyl]-2,6-dimethoxyphenyl] acetate
CID 134156123
(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(4-methylpiperazin-1-yl)prop-2-enamide
CID 9205539
(E)-1-piperidin-1-yl-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 1051540
N-[4-(azepan-1-ylsulfonyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 4613238
(E)-N-(4-piperidin-1-ylsulfonylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 2331637
3-(3,4,5-trimethoxyphenyl)-1-[6-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-1,6-diazecan-1-yl]prop-2-en-1-one
CID 162851522
(E)-3-[4-acetyloxy-3-[2-acetyloxy-5-[(E)-2-hydroxycarbonylethenyl]-3-methoxyphenyl]-5-methoxyphenyl](113C)prop-2-enoic acid
CID 10743045
[4-[3-(diethylamino)-3-oxoprop-1-enyl]-2,6-dimethoxyphenyl] acetate
CID 123248209
N-(4-pyrrolidin-1-ylbutyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 75355316
3-(4-decoxy-3,5-dimethoxyphenyl)-N-[4-(3,5-dimethylphenyl)piperazin-1-yl]prop-2-enamide
CID 70292742

Frequently Asked Questions

What is the IUPAC name of [2,6-dimethoxy-4-[3-oxo-3-(piperidin-1-ylamino)prop-1-enyl]phenyl] acetate?
The IUPAC name of [2,6-dimethoxy-4-[3-oxo-3-(piperidin-1-ylamino)prop-1-enyl]phenyl] acetate (CID 154049010) is [2,6-dimethoxy-4-[3-oxo-3-(piperidin-1-ylamino)prop-1-enyl]phenyl] acetate.
What is the SMILES notation for [2,6-dimethoxy-4-[3-oxo-3-(piperidin-1-ylamino)prop-1-enyl]phenyl] acetate?
The canonical SMILES for [2,6-dimethoxy-4-[3-oxo-3-(piperidin-1-ylamino)prop-1-enyl]phenyl] acetate is COc1cc(C=CC(=O)NN2CCCCC2)cc(OC)c1OC(C)=O.
What is the InChIKey of [2,6-dimethoxy-4-[3-oxo-3-(piperidin-1-ylamino)prop-1-enyl]phenyl] acetate?
The InChIKey is GUBQHLFSXGMWNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O5/c1-13(21)25-18-15(23-2)11-14(12-16(18)24-3)7-8-17(22)19-20-9-5-4-6-10-20/h7-8,11-12H,4-6,9-10H2,1-3H3,(H,19,22).
What are the key properties of [2,6-dimethoxy-4-[3-oxo-3-(piperidin-1-ylamino)prop-1-enyl]phenyl] acetate?
[2,6-dimethoxy-4-[3-oxo-3-(piperidin-1-ylamino)prop-1-enyl]phenyl] acetate has a molecular weight of 348.40 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-dimethoxy-4-[3-oxo-3-(piperidin-1-ylamino)prop-1-enyl]phenyl] acetate is sourced from PubChem (CID 154049010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).