(E)-3-(3-methoxyphenyl)-N-prop-2-ynylprop-2-enamide

C13H13NO2 — CID 39737066

IUPAC(E)-3-(3-methoxyphenyl)-N-prop-2-ynylprop-2-enamide
SMILESC#CCNC(=O)/C=C/c1cccc(OC)c1
InChIInChI=1S/C13H13NO2/c1-3-9-14-13(15)8-7-11-5-4-6-12(10-11)16-2/h1,4-8,10H,9H2,2H3,(H,14,15)/b8-7+
InChIKeyJUTGGNVVGOIEGM-BQYQJAHWSA-N
MW215.25 g/mol
LogP1.46
Rot. Bonds4

About (E)-3-(3-methoxyphenyl)-N-prop-2-ynylprop-2-enamide

(E)-3-(3-methoxyphenyl)-N-prop-2-ynylprop-2-enamide (PubChem CID 39737066) has the molecular formula C13H13NO2 and a molecular weight of 215.25 g/mol. Its IUPAC name is (E)-3-(3-methoxyphenyl)-N-prop-2-ynylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-methoxyphenyl)-N-prop-2-ynylprop-2-enamide
PubChem CID39737066
Molecular FormulaC13H13NO2
Molecular Weight215.25 g/mol
Exact Mass215.09
IUPAC Name(E)-3-(3-methoxyphenyl)-N-prop-2-ynylprop-2-enamide
SMILESC#CCNC(=O)/C=C/c1cccc(OC)c1
InChIInChI=1S/C13H13NO2/c1-3-9-14-13(15)8-7-11-5-4-6-12(10-11)16-2/h1,4-8,10H,9H2,2H3,(H,14,15)/b8-7+
InChIKeyJUTGGNVVGOIEGM-BQYQJAHWSA-N
XLogP1.46
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

N-[3-(3-methoxyphenyl)propyl]acetamide
CID 10750842
Tmppaa
CID 889955
1-(m-Methoxycinnamoyl)pyrrolidine
CID 5373710
N-(3-(3-methoxyphenyl)-3-phenylallyl)acetamide
CID 16094584
N-(3-(3-methoxyphenyl)propyl)propionamide
CID 10104923
N-[3,3-Bis(3-methoxyphenyl)prop-2-en-1-yl]acetamide
CID 16094586
N-[2-(3-methoxyphenyl)ethyl]acetamide
CID 10330235
N-[2-(3-methoxyphenyl)ethyl]propanamide
CID 10584457
N-[2-(3-methoxyphenyl)ethyl]butanamide
CID 10704222
Cinnamamide, N-allyl-3,4-dimethoxy-
CID 1591527
N-[3-(4-fluoro-3-methoxyphenyl)propyl]butanamide
CID 155531392
N-[3-(3-methoxyphenyl)propyl]butanamide
CID 10421581

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-methoxyphenyl)-N-prop-2-ynylprop-2-enamide?
The IUPAC name of (E)-3-(3-methoxyphenyl)-N-prop-2-ynylprop-2-enamide (CID 39737066) is (E)-3-(3-methoxyphenyl)-N-prop-2-ynylprop-2-enamide.
What is the SMILES notation for (E)-3-(3-methoxyphenyl)-N-prop-2-ynylprop-2-enamide?
The canonical SMILES for (E)-3-(3-methoxyphenyl)-N-prop-2-ynylprop-2-enamide is C#CCNC(=O)/C=C/c1cccc(OC)c1.
What is the InChIKey of (E)-3-(3-methoxyphenyl)-N-prop-2-ynylprop-2-enamide?
The InChIKey is JUTGGNVVGOIEGM-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H13NO2/c1-3-9-14-13(15)8-7-11-5-4-6-12(10-11)16-2/h1,4-8,10H,9H2,2H3,(H,14,15)/b8-7+.
What are the key properties of (E)-3-(3-methoxyphenyl)-N-prop-2-ynylprop-2-enamide?
(E)-3-(3-methoxyphenyl)-N-prop-2-ynylprop-2-enamide has a molecular weight of 215.25 g/mol, XLogP of 1.46, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-methoxyphenyl)-N-prop-2-ynylprop-2-enamide is sourced from PubChem (CID 39737066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).