4-cyano-N-[4-(diethylamino)but-2-ynyl]benzamide

C16H19N3O — CID 71792453

IUPAC4-cyano-N-[4-(diethylamino)but-2-ynyl]benzamide
SMILESCCN(CC)CC#CCNC(=O)c1ccc(C#N)cc1
InChIInChI=1S/C16H19N3O/c1-3-19(4-2)12-6-5-11-18-16(20)15-9-7-14(13-17)8-10-15/h7-10H,3-4,11-12H2,1-2H3,(H,18,20)
InChIKeyNDNWEDFZYWDAED-UHFFFAOYSA-N
MW269.35 g/mol
LogP1.63
Rot. Bonds5

About 4-cyano-N-[4-(diethylamino)but-2-ynyl]benzamide

4-cyano-N-[4-(diethylamino)but-2-ynyl]benzamide (PubChem CID 71792453) has the molecular formula C16H19N3O and a molecular weight of 269.35 g/mol. Its IUPAC name is 4-cyano-N-[4-(diethylamino)but-2-ynyl]benzamide.

Molecular Properties

Compound Name4-cyano-N-[4-(diethylamino)but-2-ynyl]benzamide
PubChem CID71792453
Molecular FormulaC16H19N3O
Molecular Weight269.35 g/mol
Exact Mass269.15
IUPAC Name4-cyano-N-[4-(diethylamino)but-2-ynyl]benzamide
SMILESCCN(CC)CC#CCNC(=O)c1ccc(C#N)cc1
InChIInChI=1S/C16H19N3O/c1-3-19(4-2)12-6-5-11-18-16(20)15-9-7-14(13-17)8-10-15/h7-10H,3-4,11-12H2,1-2H3,(H,18,20)
InChIKeyNDNWEDFZYWDAED-UHFFFAOYSA-N
XLogP1.63
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.35
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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4-cyano-N-(2,2-diethoxyethyl)benzamide
CID 78909770
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4-cyano-N-(3-ethoxypropyl)benzamide
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Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[4-(diethylamino)but-2-ynyl]benzamide?
The IUPAC name of 4-cyano-N-[4-(diethylamino)but-2-ynyl]benzamide (CID 71792453) is 4-cyano-N-[4-(diethylamino)but-2-ynyl]benzamide.
What is the SMILES notation for 4-cyano-N-[4-(diethylamino)but-2-ynyl]benzamide?
The canonical SMILES for 4-cyano-N-[4-(diethylamino)but-2-ynyl]benzamide is CCN(CC)CC#CCNC(=O)c1ccc(C#N)cc1.
What is the InChIKey of 4-cyano-N-[4-(diethylamino)but-2-ynyl]benzamide?
The InChIKey is NDNWEDFZYWDAED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O/c1-3-19(4-2)12-6-5-11-18-16(20)15-9-7-14(13-17)8-10-15/h7-10H,3-4,11-12H2,1-2H3,(H,18,20).
What are the key properties of 4-cyano-N-[4-(diethylamino)but-2-ynyl]benzamide?
4-cyano-N-[4-(diethylamino)but-2-ynyl]benzamide has a molecular weight of 269.35 g/mol, XLogP of 1.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[4-(diethylamino)but-2-ynyl]benzamide is sourced from PubChem (CID 71792453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).