(E)-N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide

C18H20N2O5 — CID 134201776

IUPAC(E)-N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)NCc2c(CO)cnc(C)c2O)ccc1O
InChIInChI=1S/C18H20N2O5/c1-11-18(24)14(13(10-21)8-19-11)9-20-17(23)6-4-12-3-5-15(22)16(7-12)25-2/h3-8,21-22,24H,9-10H2,1-2H3,(H,20,23)/b6-4+
InChIKeySXXDWXJBQHMNQV-GQCTYLIASA-N
MW344.37 g/mol
LogP1.63
Rot. Bonds6

About (E)-N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide

(E)-N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide (PubChem CID 134201776) has the molecular formula C18H20N2O5 and a molecular weight of 344.37 g/mol. Its IUPAC name is (E)-N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
PubChem CID134201776
Molecular FormulaC18H20N2O5
Molecular Weight344.37 g/mol
Exact Mass344.14
IUPAC Name(E)-N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)NCc2c(CO)cnc(C)c2O)ccc1O
InChIInChI=1S/C18H20N2O5/c1-11-18(24)14(13(10-21)8-19-11)9-20-17(23)6-4-12-3-5-15(22)16(7-12)25-2/h3-8,21-22,24H,9-10H2,1-2H3,(H,20,23)/b6-4+
InChIKeySXXDWXJBQHMNQV-GQCTYLIASA-N
XLogP1.63
TPSA111.91 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 51.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]ethyl]prop-2-enamide
CID 23625459
(E)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(4-hydroxyphenyl)prop-2-enamide
CID 66805144
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 969516
(E)-3-(4-hydroxy-3-methoxyphenyl)-N-[4-[3-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]propylamino]butyl]prop-2-enamide
CID 100917622
(2E,4E)-N-[(3,4-dihydroxyphenyl)methyl]-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienamide
CID 11617070
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;silver
CID 174575212
(E)-3-(4-hydroxy-3-methoxyphenyl)-N-[[9-(4-hydroxy-3-methoxyphenyl)pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide
CID 130247474
(E)-N-hydroxy-3-[4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl]prop-2-enamide
CID 177379694
(E)-N-[4-[3-[[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]amino]propylamino]butyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
CID 100917623
(E)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)-2-oxoethyl]prop-2-enamide
CID 5321824
(E)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
CID 5280537
(Z)-N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
CID 158723179

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide (CID 134201776) is (E)-N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide is COc1cc(/C=C/C(=O)NCc2c(CO)cnc(C)c2O)ccc1O.
What is the InChIKey of (E)-N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide?
The InChIKey is SXXDWXJBQHMNQV-GQCTYLIASA-N. The full InChI is InChI=1S/C18H20N2O5/c1-11-18(24)14(13(10-21)8-19-11)9-20-17(23)6-4-12-3-5-15(22)16(7-12)25-2/h3-8,21-22,24H,9-10H2,1-2H3,(H,20,23)/b6-4+.
What are the key properties of (E)-N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide?
(E)-N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide has a molecular weight of 344.37 g/mol, XLogP of 1.63, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 134201776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).