4-methoxy-N,N-bis(prop-2-ynyl)benzamide

C14H13NO2 — CID 117063834

IUPAC4-methoxy-N,N-bis(prop-2-ynyl)benzamide
SMILESC#CCN(CC#C)C(=O)c1ccc(OC)cc1
InChIInChI=1S/C14H13NO2/c1-4-10-15(11-5-2)14(16)12-6-8-13(17-3)9-7-12/h1-2,6-9H,10-11H2,3H3
InChIKeyUVJGXYJKABUTMP-UHFFFAOYSA-N
MW227.26 g/mol
LogP1.40
Rot. Bonds4

About 4-methoxy-N,N-bis(prop-2-ynyl)benzamide

4-methoxy-N,N-bis(prop-2-ynyl)benzamide (PubChem CID 117063834) has the molecular formula C14H13NO2 and a molecular weight of 227.26 g/mol. Its IUPAC name is 4-methoxy-N,N-bis(prop-2-ynyl)benzamide.

Molecular Properties

Compound Name4-methoxy-N,N-bis(prop-2-ynyl)benzamide
PubChem CID117063834
Molecular FormulaC14H13NO2
Molecular Weight227.26 g/mol
Exact Mass227.09
IUPAC Name4-methoxy-N,N-bis(prop-2-ynyl)benzamide
SMILESC#CCN(CC#C)C(=O)c1ccc(OC)cc1
InChIInChI=1S/C14H13NO2/c1-4-10-15(11-5-2)14(16)12-6-8-13(17-3)9-7-12/h1-2,6-9H,10-11H2,3H3
InChIKeyUVJGXYJKABUTMP-UHFFFAOYSA-N
XLogP1.40
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N,N-bis(prop-2-ynyl)benzamide?
The IUPAC name of 4-methoxy-N,N-bis(prop-2-ynyl)benzamide (CID 117063834) is 4-methoxy-N,N-bis(prop-2-ynyl)benzamide.
What is the SMILES notation for 4-methoxy-N,N-bis(prop-2-ynyl)benzamide?
The canonical SMILES for 4-methoxy-N,N-bis(prop-2-ynyl)benzamide is C#CCN(CC#C)C(=O)c1ccc(OC)cc1.
What is the InChIKey of 4-methoxy-N,N-bis(prop-2-ynyl)benzamide?
The InChIKey is UVJGXYJKABUTMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO2/c1-4-10-15(11-5-2)14(16)12-6-8-13(17-3)9-7-12/h1-2,6-9H,10-11H2,3H3.
What are the key properties of 4-methoxy-N,N-bis(prop-2-ynyl)benzamide?
4-methoxy-N,N-bis(prop-2-ynyl)benzamide has a molecular weight of 227.26 g/mol, XLogP of 1.40, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N,N-bis(prop-2-ynyl)benzamide is sourced from PubChem (CID 117063834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).