(E)-N-but-3-ynyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

C16H19NO4 — CID 90537887

IUPAC(E)-N-but-3-ynyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESC#CCCNC(=O)/C=C/c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C16H19NO4/c1-5-6-9-17-15(18)8-7-12-10-13(19-2)16(21-4)14(11-12)20-3/h1,7-8,10-11H,6,9H2,2-4H3,(H,17,18)/b8-7+
InChIKeyKSOPMSGLSPRRQO-BQYQJAHWSA-N
MW289.33 g/mol
LogP1.87
Rot. Bonds7

About (E)-N-but-3-ynyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

(E)-N-but-3-ynyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (PubChem CID 90537887) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is (E)-N-but-3-ynyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-but-3-ynyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
PubChem CID90537887
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name(E)-N-but-3-ynyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESC#CCCNC(=O)/C=C/c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C16H19NO4/c1-5-6-9-17-15(18)8-7-12-10-13(19-2)16(21-4)14(11-12)20-3/h1,7-8,10-11H,6,9H2,2-4H3,(H,17,18)/b8-7+
InChIKeyKSOPMSGLSPRRQO-BQYQJAHWSA-N
XLogP1.87
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(cyanomethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 3488907
N-decyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 75211078
(E)-N-(2-methylpropyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 7762009
N-(4-pyrrolidin-1-ylbutyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 75355316
N-(3-ethylpent-1-yn-3-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 3377459
(E)-N-[2-(N-methylanilino)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 24560393
3-[[(E)-3-(3-bromo-4,5-dimethoxyphenyl)prop-2-enoyl]amino]propanoic acid
CID 102534682
methyl 2,5-bis[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]pentanoate
CID 15957875
N,3-bis(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 78566887
(E)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 26594326
1-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]propan-2-yl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 6020428
(E)-3-(3-bromo-4,5-dimethoxyphenyl)-N-hexylprop-2-enamide
CID 19201355

Frequently Asked Questions

What is the IUPAC name of (E)-N-but-3-ynyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-but-3-ynyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (CID 90537887) is (E)-N-but-3-ynyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-but-3-ynyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-but-3-ynyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is C#CCCNC(=O)/C=C/c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of (E)-N-but-3-ynyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The InChIKey is KSOPMSGLSPRRQO-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H19NO4/c1-5-6-9-17-15(18)8-7-12-10-13(19-2)16(21-4)14(11-12)20-3/h1,7-8,10-11H,6,9H2,2-4H3,(H,17,18)/b8-7+.
What are the key properties of (E)-N-but-3-ynyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
(E)-N-but-3-ynyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide has a molecular weight of 289.33 g/mol, XLogP of 1.87, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-but-3-ynyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 90537887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).