5-hex-1-ynyl-2-(3-hydroxypropylamino)benzamide

C16H22N2O2 — CID 166629283

IUPAC5-hex-1-ynyl-2-(3-hydroxypropylamino)benzamide
SMILESCCCCC#Cc1ccc(NCCCO)c(C(N)=O)c1
InChIInChI=1S/C16H22N2O2/c1-2-3-4-5-7-13-8-9-15(18-10-6-11-19)14(12-13)16(17)20/h8-9,12,18-19H,2-4,6,10-11H2,1H3,(H2,17,20)
InChIKeyLKXSAKUTEXYLSF-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.12
Rot. Bonds7

About 5-hex-1-ynyl-2-(3-hydroxypropylamino)benzamide

5-hex-1-ynyl-2-(3-hydroxypropylamino)benzamide (PubChem CID 166629283) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 5-hex-1-ynyl-2-(3-hydroxypropylamino)benzamide.

Molecular Properties

Compound Name5-hex-1-ynyl-2-(3-hydroxypropylamino)benzamide
PubChem CID166629283
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name5-hex-1-ynyl-2-(3-hydroxypropylamino)benzamide
SMILESCCCCC#Cc1ccc(NCCCO)c(C(N)=O)c1
InChIInChI=1S/C16H22N2O2/c1-2-3-4-5-7-13-8-9-15(18-10-6-11-19)14(12-13)16(17)20/h8-9,12,18-19H,2-4,6,10-11H2,1H3,(H2,17,20)
InChIKeyLKXSAKUTEXYLSF-UHFFFAOYSA-N
XLogP2.12
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-hex-1-ynyl-2-(3-hydroxypropylamino)benzamide?
The IUPAC name of 5-hex-1-ynyl-2-(3-hydroxypropylamino)benzamide (CID 166629283) is 5-hex-1-ynyl-2-(3-hydroxypropylamino)benzamide.
What is the SMILES notation for 5-hex-1-ynyl-2-(3-hydroxypropylamino)benzamide?
The canonical SMILES for 5-hex-1-ynyl-2-(3-hydroxypropylamino)benzamide is CCCCC#Cc1ccc(NCCCO)c(C(N)=O)c1.
What is the InChIKey of 5-hex-1-ynyl-2-(3-hydroxypropylamino)benzamide?
The InChIKey is LKXSAKUTEXYLSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-2-3-4-5-7-13-8-9-15(18-10-6-11-19)14(12-13)16(17)20/h8-9,12,18-19H,2-4,6,10-11H2,1H3,(H2,17,20).
What are the key properties of 5-hex-1-ynyl-2-(3-hydroxypropylamino)benzamide?
5-hex-1-ynyl-2-(3-hydroxypropylamino)benzamide has a molecular weight of 274.36 g/mol, XLogP of 2.12, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hex-1-ynyl-2-(3-hydroxypropylamino)benzamide is sourced from PubChem (CID 166629283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).