(E)-1-(3,4-dihydroxy-5-methylphenyl)-3-[6-[2-methoxyethyl(methyl)amino]-3-pyridinyl]prop-2-en-1-one

C19H22N2O4 — CID 167753068

IUPAC(E)-1-(3,4-dihydroxy-5-methylphenyl)-3-[6-[2-methoxyethyl(methyl)amino]-3-pyridinyl]prop-2-en-1-one
SMILESCOCCN(C)c1ccc(/C=C/C(=O)c2cc(C)c(O)c(O)c2)cn1
InChIInChI=1S/C19H22N2O4/c1-13-10-15(11-17(23)19(13)24)16(22)6-4-14-5-7-18(20-12-14)21(2)8-9-25-3/h4-7,10-12,23-24H,8-9H2,1-3H3/b6-4+
InChIKeyQQOUBEQCQFXYKI-GQCTYLIASA-N
MW342.40 g/mol
LogP2.78
Rot. Bonds7

About (E)-1-(3,4-dihydroxy-5-methylphenyl)-3-[6-[2-methoxyethyl(methyl)amino]-3-pyridinyl]prop-2-en-1-one

(E)-1-(3,4-dihydroxy-5-methylphenyl)-3-[6-[2-methoxyethyl(methyl)amino]-3-pyridinyl]prop-2-en-1-one (PubChem CID 167753068) has the molecular formula C19H22N2O4 and a molecular weight of 342.40 g/mol. Its IUPAC name is (E)-1-(3,4-dihydroxy-5-methylphenyl)-3-[6-[2-methoxyethyl(methyl)amino]-3-pyridinyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3,4-dihydroxy-5-methylphenyl)-3-[6-[2-methoxyethyl(methyl)amino]-3-pyridinyl]prop-2-en-1-one
PubChem CID167753068
Molecular FormulaC19H22N2O4
Molecular Weight342.40 g/mol
Exact Mass342.16
IUPAC Name(E)-1-(3,4-dihydroxy-5-methylphenyl)-3-[6-[2-methoxyethyl(methyl)amino]-3-pyridinyl]prop-2-en-1-one
SMILESCOCCN(C)c1ccc(/C=C/C(=O)c2cc(C)c(O)c(O)c2)cn1
InChIInChI=1S/C19H22N2O4/c1-13-10-15(11-17(23)19(13)24)16(22)6-4-14-5-7-18(20-12-14)21(2)8-9-25-3/h4-7,10-12,23-24H,8-9H2,1-3H3/b6-4+
InChIKeyQQOUBEQCQFXYKI-GQCTYLIASA-N
XLogP2.78
TPSA82.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(2-methoxyethyl)-N-methyl-5-(2-pyrimidin-2-ylprop-1-enyl)pyridin-2-amine
CID 136545498
(E)-3-[6-[2-methoxyethyl(propan-2-yl)amino]-3-pyridinyl]prop-2-enoic acid
CID 82959726
(E)-3-[6-[methyl(3,3,3-trifluoropropyl)amino]-3-pyridinyl]prop-2-enoic acid
CID 80633336
6-[[6-[2-methoxyethyl(methyl)amino]-3-pyridinyl]methylidene]-5H-pyrrolo[1,2-a]imidazol-7-one
CID 126834094
(E)-3-(3,4-dimethylphenyl)-1-[4-(2-methoxyethoxy)phenyl]prop-2-en-1-one
CID 52644072
(E)-1-(3,4-dihydroxy-5-methylphenyl)-3-(2-propan-2-ylpyrazol-3-yl)prop-2-en-1-one
CID 137216196
(E)-3-[3-cyano-4-[2-methoxyethyl(methyl)amino]phenyl]prop-2-enoic acid
CID 114062944
5-(bromomethyl)-N-(2-methoxyethyl)-N-methylpyridin-2-amine
CID 107081177
(E)-3-[6-[methyl(2-methylpropyl)amino]-3-pyridinyl]prop-2-enoic acid
CID 80633616
CID 59303618
CID 59303618
(E)-3-[6-[acetyl(methyl)amino]-3-pyridinyl]prop-2-enoate
CID 19603296
(E)-3-[6-[ethyl(1-methoxypropan-2-yl)amino]-3-pyridinyl]prop-2-enoic acid
CID 80634082

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3,4-dihydroxy-5-methylphenyl)-3-[6-[2-methoxyethyl(methyl)amino]-3-pyridinyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(3,4-dihydroxy-5-methylphenyl)-3-[6-[2-methoxyethyl(methyl)amino]-3-pyridinyl]prop-2-en-1-one (CID 167753068) is (E)-1-(3,4-dihydroxy-5-methylphenyl)-3-[6-[2-methoxyethyl(methyl)amino]-3-pyridinyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(3,4-dihydroxy-5-methylphenyl)-3-[6-[2-methoxyethyl(methyl)amino]-3-pyridinyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(3,4-dihydroxy-5-methylphenyl)-3-[6-[2-methoxyethyl(methyl)amino]-3-pyridinyl]prop-2-en-1-one is COCCN(C)c1ccc(/C=C/C(=O)c2cc(C)c(O)c(O)c2)cn1.
What is the InChIKey of (E)-1-(3,4-dihydroxy-5-methylphenyl)-3-[6-[2-methoxyethyl(methyl)amino]-3-pyridinyl]prop-2-en-1-one?
The InChIKey is QQOUBEQCQFXYKI-GQCTYLIASA-N. The full InChI is InChI=1S/C19H22N2O4/c1-13-10-15(11-17(23)19(13)24)16(22)6-4-14-5-7-18(20-12-14)21(2)8-9-25-3/h4-7,10-12,23-24H,8-9H2,1-3H3/b6-4+.
What are the key properties of (E)-1-(3,4-dihydroxy-5-methylphenyl)-3-[6-[2-methoxyethyl(methyl)amino]-3-pyridinyl]prop-2-en-1-one?
(E)-1-(3,4-dihydroxy-5-methylphenyl)-3-[6-[2-methoxyethyl(methyl)amino]-3-pyridinyl]prop-2-en-1-one has a molecular weight of 342.40 g/mol, XLogP of 2.78, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3,4-dihydroxy-5-methylphenyl)-3-[6-[2-methoxyethyl(methyl)amino]-3-pyridinyl]prop-2-en-1-one is sourced from PubChem (CID 167753068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).