3-(4-hydroxybut-1-ynyl)-N-(5-hydroxypentyl)-N-methylbenzamide

C17H23NO3 — CID 107203178

IUPAC3-(4-hydroxybut-1-ynyl)-N-(5-hydroxypentyl)-N-methylbenzamide
SMILESCN(CCCCCO)C(=O)c1cccc(C#CCCO)c1
InChIInChI=1S/C17H23NO3/c1-18(11-4-2-5-12-19)17(21)16-10-7-9-15(14-16)8-3-6-13-20/h7,9-10,14,19-20H,2,4-6,11-13H2,1H3
InChIKeyZRULAYCZLMOWEH-UHFFFAOYSA-N
MW289.38 g/mol
LogP1.66
Rot. Bonds7

About 3-(4-hydroxybut-1-ynyl)-N-(5-hydroxypentyl)-N-methylbenzamide

3-(4-hydroxybut-1-ynyl)-N-(5-hydroxypentyl)-N-methylbenzamide (PubChem CID 107203178) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is 3-(4-hydroxybut-1-ynyl)-N-(5-hydroxypentyl)-N-methylbenzamide.

Molecular Properties

Compound Name3-(4-hydroxybut-1-ynyl)-N-(5-hydroxypentyl)-N-methylbenzamide
PubChem CID107203178
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name3-(4-hydroxybut-1-ynyl)-N-(5-hydroxypentyl)-N-methylbenzamide
SMILESCN(CCCCCO)C(=O)c1cccc(C#CCCO)c1
InChIInChI=1S/C17H23NO3/c1-18(11-4-2-5-12-19)17(21)16-10-7-9-15(14-16)8-3-6-13-20/h7,9-10,14,19-20H,2,4-6,11-13H2,1H3
InChIKeyZRULAYCZLMOWEH-UHFFFAOYSA-N
XLogP1.66
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 51.66
H-Bond Donors ≤ 52
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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Related Compounds

N-[2-(dimethylamino)ethyl]-3-(4-hydroxybut-1-ynyl)-N-methylbenzamide
CID 63698811
3-(4-hydroxybut-1-ynyl)-N-methyl-N-propan-2-ylbenzamide
CID 54922026
3-carbamothioyl-N-(5-hydroxypentyl)-N-methylbenzamide
CID 107199741
3-(4-hydroxybut-1-ynyl)-N,5-dimethyl-N-pentylbenzamide
CID 115999900
3-(4-hydroxybut-1-ynyl)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 64519478
3-(3-hydroxyprop-1-ynyl)-N-methyl-N-(2-methylsulfanylethyl)benzamide
CID 112663392
3-(4-hydroxybut-1-ynyl)-N-methyl-N-(oxan-4-yl)benzamide
CID 60815763
N-(3-bromopropyl)-3-cyano-N-methylbenzamide
CID 106441259
5-(4-hydroxybut-1-ynyl)-N-(2-hydroxyethyl)-N,2-dimethylbenzamide
CID 65311429
N-[2-(dimethylamino)ethyl]-5-(4-hydroxybut-1-ynyl)-N-methylpyridine-3-carboxamide
CID 63698983
3-chloro-4-(4-hydroxybut-1-ynyl)-N-(3-methoxypropyl)-N-methylbenzamide
CID 81293128
2,6-dihydroxy-N-(5-hydroxypentyl)-N-methylbenzamide
CID 107329756

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxybut-1-ynyl)-N-(5-hydroxypentyl)-N-methylbenzamide?
The IUPAC name of 3-(4-hydroxybut-1-ynyl)-N-(5-hydroxypentyl)-N-methylbenzamide (CID 107203178) is 3-(4-hydroxybut-1-ynyl)-N-(5-hydroxypentyl)-N-methylbenzamide.
What is the SMILES notation for 3-(4-hydroxybut-1-ynyl)-N-(5-hydroxypentyl)-N-methylbenzamide?
The canonical SMILES for 3-(4-hydroxybut-1-ynyl)-N-(5-hydroxypentyl)-N-methylbenzamide is CN(CCCCCO)C(=O)c1cccc(C#CCCO)c1.
What is the InChIKey of 3-(4-hydroxybut-1-ynyl)-N-(5-hydroxypentyl)-N-methylbenzamide?
The InChIKey is ZRULAYCZLMOWEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-18(11-4-2-5-12-19)17(21)16-10-7-9-15(14-16)8-3-6-13-20/h7,9-10,14,19-20H,2,4-6,11-13H2,1H3.
What are the key properties of 3-(4-hydroxybut-1-ynyl)-N-(5-hydroxypentyl)-N-methylbenzamide?
3-(4-hydroxybut-1-ynyl)-N-(5-hydroxypentyl)-N-methylbenzamide has a molecular weight of 289.38 g/mol, XLogP of 1.66, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxybut-1-ynyl)-N-(5-hydroxypentyl)-N-methylbenzamide is sourced from PubChem (CID 107203178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).