2-(but-2-ynoylamino)-4-ethyl-N-propan-2-ylbenzamide

C16H20N2O2 — CID 178167797

IUPAC2-(but-2-ynoylamino)-4-ethyl-N-propan-2-ylbenzamide
SMILESCC#CC(=O)Nc1cc(CC)ccc1C(=O)NC(C)C
InChIInChI=1S/C16H20N2O2/c1-5-7-15(19)18-14-10-12(6-2)8-9-13(14)16(20)17-11(3)4/h8-11H,6H2,1-4H3,(H,17,20)(H,18,19)
InChIKeyKTBXMLGMTHMVHC-UHFFFAOYSA-N
MW272.35 g/mol
LogP2.35
Rot. Bonds4

About 2-(but-2-ynoylamino)-4-ethyl-N-propan-2-ylbenzamide

2-(but-2-ynoylamino)-4-ethyl-N-propan-2-ylbenzamide (PubChem CID 178167797) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 2-(but-2-ynoylamino)-4-ethyl-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name2-(but-2-ynoylamino)-4-ethyl-N-propan-2-ylbenzamide
PubChem CID178167797
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name2-(but-2-ynoylamino)-4-ethyl-N-propan-2-ylbenzamide
SMILESCC#CC(=O)Nc1cc(CC)ccc1C(=O)NC(C)C
InChIInChI=1S/C16H20N2O2/c1-5-7-15(19)18-14-10-12(6-2)8-9-13(14)16(20)17-11(3)4/h8-11H,6H2,1-4H3,(H,17,20)(H,18,19)
InChIKeyKTBXMLGMTHMVHC-UHFFFAOYSA-N
XLogP2.35
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 52.35
H-Bond Donors ≤ 52
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 2-(but-2-ynoylamino)-4-ethyl-N-propan-2-ylbenzamide?
The IUPAC name of 2-(but-2-ynoylamino)-4-ethyl-N-propan-2-ylbenzamide (CID 178167797) is 2-(but-2-ynoylamino)-4-ethyl-N-propan-2-ylbenzamide.
What is the SMILES notation for 2-(but-2-ynoylamino)-4-ethyl-N-propan-2-ylbenzamide?
The canonical SMILES for 2-(but-2-ynoylamino)-4-ethyl-N-propan-2-ylbenzamide is CC#CC(=O)Nc1cc(CC)ccc1C(=O)NC(C)C.
What is the InChIKey of 2-(but-2-ynoylamino)-4-ethyl-N-propan-2-ylbenzamide?
The InChIKey is KTBXMLGMTHMVHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-5-7-15(19)18-14-10-12(6-2)8-9-13(14)16(20)17-11(3)4/h8-11H,6H2,1-4H3,(H,17,20)(H,18,19).
What are the key properties of 2-(but-2-ynoylamino)-4-ethyl-N-propan-2-ylbenzamide?
2-(but-2-ynoylamino)-4-ethyl-N-propan-2-ylbenzamide has a molecular weight of 272.35 g/mol, XLogP of 2.35, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(but-2-ynoylamino)-4-ethyl-N-propan-2-ylbenzamide is sourced from PubChem (CID 178167797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).