(E)-3-(3,4-dihydroxyphenyl)-N-[(2S)-2-methoxy-2-phenylethyl]prop-2-enamide

C18H19NO4 — CID 11449811

IUPAC(E)-3-(3,4-dihydroxyphenyl)-N-[(2S)-2-methoxy-2-phenylethyl]prop-2-enamide
SMILESCO[C@H](CNC(=O)/C=C/c1ccc(O)c(O)c1)c1ccccc1
InChIInChI=1S/C18H19NO4/c1-23-17(14-5-3-2-4-6-14)12-19-18(22)10-8-13-7-9-15(20)16(21)11-13/h2-11,17,20-21H,12H2,1H3,(H,19,22)/b10-8+/t17-/m1/s1
InChIKeyHMSWNRSCKNDJHC-SYJIQKIWSA-N
MW313.35 g/mol
LogP2.61
Rot. Bonds6

About (E)-3-(3,4-dihydroxyphenyl)-N-[(2S)-2-methoxy-2-phenylethyl]prop-2-enamide

(E)-3-(3,4-dihydroxyphenyl)-N-[(2S)-2-methoxy-2-phenylethyl]prop-2-enamide (PubChem CID 11449811) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is (E)-3-(3,4-dihydroxyphenyl)-N-[(2S)-2-methoxy-2-phenylethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-dihydroxyphenyl)-N-[(2S)-2-methoxy-2-phenylethyl]prop-2-enamide
PubChem CID11449811
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Name(E)-3-(3,4-dihydroxyphenyl)-N-[(2S)-2-methoxy-2-phenylethyl]prop-2-enamide
SMILESCO[C@H](CNC(=O)/C=C/c1ccc(O)c(O)c1)c1ccccc1
InChIInChI=1S/C18H19NO4/c1-23-17(14-5-3-2-4-6-14)12-19-18(22)10-8-13-7-9-15(20)16(21)11-13/h2-11,17,20-21H,12H2,1H3,(H,19,22)/b10-8+/t17-/m1/s1
InChIKeyHMSWNRSCKNDJHC-SYJIQKIWSA-N
XLogP2.61
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

methyl (2R)-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-2-phenylacetate
CID 50992692
(3S)-4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoylamino]-3-phenylbutanoic acid
CID 163069387
(Z)-N-benzyl-3-(3,4-dihydroxyphenyl)prop-2-enamide
CID 23275357
(E)-3-(4-hydroxyphenyl)-N-[(2S)-2-methoxy-2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 11186462
(E)-N-butyl-3-(3,4-dihydroxyphenyl)prop-2-enamide
CID 15086373
N-[(2S)-2-methoxy-2-[4-(4-methylpent-3-enoxy)phenyl]ethyl]-3-phenylprop-2-enamide
CID 162843394
(E)-N-[(2S)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 10245998
(E)-N-[(2R)-2-(4-hydroxyphenyl)-2-methoxyethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 11165109
(2,3-dihydroxyphenyl) (2R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoylamino]-2-hydroxypropanoate
CID 91285706
(E)-N-[2-methoxy-2-(3-methoxyphenyl)ethyl]-3-(4-methylsulfanylphenyl)prop-2-enamide
CID 73168529
2-phenylpropyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 58652576
(E)-3-(3,4-dihydroxyphenyl)-N-methylprop-2-enamide
CID 14989749

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dihydroxyphenyl)-N-[(2S)-2-methoxy-2-phenylethyl]prop-2-enamide?
The IUPAC name of (E)-3-(3,4-dihydroxyphenyl)-N-[(2S)-2-methoxy-2-phenylethyl]prop-2-enamide (CID 11449811) is (E)-3-(3,4-dihydroxyphenyl)-N-[(2S)-2-methoxy-2-phenylethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-dihydroxyphenyl)-N-[(2S)-2-methoxy-2-phenylethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3,4-dihydroxyphenyl)-N-[(2S)-2-methoxy-2-phenylethyl]prop-2-enamide is CO[C@H](CNC(=O)/C=C/c1ccc(O)c(O)c1)c1ccccc1.
What is the InChIKey of (E)-3-(3,4-dihydroxyphenyl)-N-[(2S)-2-methoxy-2-phenylethyl]prop-2-enamide?
The InChIKey is HMSWNRSCKNDJHC-SYJIQKIWSA-N. The full InChI is InChI=1S/C18H19NO4/c1-23-17(14-5-3-2-4-6-14)12-19-18(22)10-8-13-7-9-15(20)16(21)11-13/h2-11,17,20-21H,12H2,1H3,(H,19,22)/b10-8+/t17-/m1/s1.
What are the key properties of (E)-3-(3,4-dihydroxyphenyl)-N-[(2S)-2-methoxy-2-phenylethyl]prop-2-enamide?
(E)-3-(3,4-dihydroxyphenyl)-N-[(2S)-2-methoxy-2-phenylethyl]prop-2-enamide has a molecular weight of 313.35 g/mol, XLogP of 2.61, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dihydroxyphenyl)-N-[(2S)-2-methoxy-2-phenylethyl]prop-2-enamide is sourced from PubChem (CID 11449811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).