(E)-3-(3,4-dimethoxyphenyl)-N-(3-ethynylphenyl)prop-2-enamide

C19H17NO3 — CID 30779152

IUPAC(E)-3-(3,4-dimethoxyphenyl)-N-(3-ethynylphenyl)prop-2-enamide
SMILESC#Cc1cccc(NC(=O)/C=C/c2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C19H17NO3/c1-4-14-6-5-7-16(12-14)20-19(21)11-9-15-8-10-17(22-2)18(13-15)23-3/h1,5-13H,2-3H3,(H,20,21)/b11-9+
InChIKeyNWKASIAJRUJREB-PKNBQFBNSA-N
MW307.35 g/mol
LogP3.34
Rot. Bonds5

About (E)-3-(3,4-dimethoxyphenyl)-N-(3-ethynylphenyl)prop-2-enamide

(E)-3-(3,4-dimethoxyphenyl)-N-(3-ethynylphenyl)prop-2-enamide (PubChem CID 30779152) has the molecular formula C19H17NO3 and a molecular weight of 307.35 g/mol. Its IUPAC name is (E)-3-(3,4-dimethoxyphenyl)-N-(3-ethynylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-dimethoxyphenyl)-N-(3-ethynylphenyl)prop-2-enamide
PubChem CID30779152
Molecular FormulaC19H17NO3
Molecular Weight307.35 g/mol
Exact Mass307.12
IUPAC Name(E)-3-(3,4-dimethoxyphenyl)-N-(3-ethynylphenyl)prop-2-enamide
SMILESC#Cc1cccc(NC(=O)/C=C/c2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C19H17NO3/c1-4-14-6-5-7-16(12-14)20-19(21)11-9-15-8-10-17(22-2)18(13-15)23-3/h1,5-13H,2-3H3,(H,20,21)/b11-9+
InChIKeyNWKASIAJRUJREB-PKNBQFBNSA-N
XLogP3.34
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(3-ethynylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 51330036
(E)-3-[3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]-N-hydroxyprop-2-enamide
CID 88960787
(E)-3-(3,4-dimethoxyphenyl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]prop-2-enamide
CID 55550342
(E)-3-(3,4-dimethoxyphenyl)-N-[3-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
CID 135359720
(E)-3-(4-bromophenyl)-N-(3-ethynylphenyl)prop-2-enamide
CID 24676268
N-[3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]thiophene-2-carboxamide
CID 31520599
(Z)-3-(3,4-dimethoxyphenyl)-N-pyridin-4-ylprop-2-enamide
CID 2306389
[5-[3-(3-fluoroanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate
CID 67337899
4-[3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]-4-hydroxy-2-oxobut-3-enoic acid
CID 157466142
(E)-N-(3-acetamidophenyl)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enamide
CID 26103193
3-[3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoylamino]benzoic acid
CID 154343618
3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-N-(2-methoxyethyl)benzamide
CID 17218973

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-N-(3-ethynylphenyl)prop-2-enamide?
The IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-N-(3-ethynylphenyl)prop-2-enamide (CID 30779152) is (E)-3-(3,4-dimethoxyphenyl)-N-(3-ethynylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-dimethoxyphenyl)-N-(3-ethynylphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(3,4-dimethoxyphenyl)-N-(3-ethynylphenyl)prop-2-enamide is C#Cc1cccc(NC(=O)/C=C/c2ccc(OC)c(OC)c2)c1.
What is the InChIKey of (E)-3-(3,4-dimethoxyphenyl)-N-(3-ethynylphenyl)prop-2-enamide?
The InChIKey is NWKASIAJRUJREB-PKNBQFBNSA-N. The full InChI is InChI=1S/C19H17NO3/c1-4-14-6-5-7-16(12-14)20-19(21)11-9-15-8-10-17(22-2)18(13-15)23-3/h1,5-13H,2-3H3,(H,20,21)/b11-9+.
What are the key properties of (E)-3-(3,4-dimethoxyphenyl)-N-(3-ethynylphenyl)prop-2-enamide?
(E)-3-(3,4-dimethoxyphenyl)-N-(3-ethynylphenyl)prop-2-enamide has a molecular weight of 307.35 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dimethoxyphenyl)-N-(3-ethynylphenyl)prop-2-enamide is sourced from PubChem (CID 30779152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).