3-(3-hydroxy-3-methylbut-1-ynyl)-N-(3-hydroxypropyl)-N-propan-2-ylbenzamide

C18H25NO3 — CID 28784611

IUPAC3-(3-hydroxy-3-methylbut-1-ynyl)-N-(3-hydroxypropyl)-N-propan-2-ylbenzamide
SMILESCC(C)N(CCCO)C(=O)c1cccc(C#CC(C)(C)O)c1
InChIInChI=1S/C18H25NO3/c1-14(2)19(11-6-12-20)17(21)16-8-5-7-15(13-16)9-10-18(3,4)22/h5,7-8,13-14,20,22H,6,11-12H2,1-4H3
InChIKeyGLTLZFQOOWAZOR-UHFFFAOYSA-N
MW303.40 g/mol
LogP2.04
Rot. Bonds5

About 3-(3-hydroxy-3-methylbut-1-ynyl)-N-(3-hydroxypropyl)-N-propan-2-ylbenzamide

3-(3-hydroxy-3-methylbut-1-ynyl)-N-(3-hydroxypropyl)-N-propan-2-ylbenzamide (PubChem CID 28784611) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is 3-(3-hydroxy-3-methylbut-1-ynyl)-N-(3-hydroxypropyl)-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name3-(3-hydroxy-3-methylbut-1-ynyl)-N-(3-hydroxypropyl)-N-propan-2-ylbenzamide
PubChem CID28784611
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Name3-(3-hydroxy-3-methylbut-1-ynyl)-N-(3-hydroxypropyl)-N-propan-2-ylbenzamide
SMILESCC(C)N(CCCO)C(=O)c1cccc(C#CC(C)(C)O)c1
InChIInChI=1S/C18H25NO3/c1-14(2)19(11-6-12-20)17(21)16-8-5-7-15(13-16)9-10-18(3,4)22/h5,7-8,13-14,20,22H,6,11-12H2,1-4H3
InChIKeyGLTLZFQOOWAZOR-UHFFFAOYSA-N
XLogP2.04
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 3-(3-hydroxy-3-methylbut-1-ynyl)-N-(3-hydroxypropyl)-N-propan-2-ylbenzamide?
The IUPAC name of 3-(3-hydroxy-3-methylbut-1-ynyl)-N-(3-hydroxypropyl)-N-propan-2-ylbenzamide (CID 28784611) is 3-(3-hydroxy-3-methylbut-1-ynyl)-N-(3-hydroxypropyl)-N-propan-2-ylbenzamide.
What is the SMILES notation for 3-(3-hydroxy-3-methylbut-1-ynyl)-N-(3-hydroxypropyl)-N-propan-2-ylbenzamide?
The canonical SMILES for 3-(3-hydroxy-3-methylbut-1-ynyl)-N-(3-hydroxypropyl)-N-propan-2-ylbenzamide is CC(C)N(CCCO)C(=O)c1cccc(C#CC(C)(C)O)c1.
What is the InChIKey of 3-(3-hydroxy-3-methylbut-1-ynyl)-N-(3-hydroxypropyl)-N-propan-2-ylbenzamide?
The InChIKey is GLTLZFQOOWAZOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3/c1-14(2)19(11-6-12-20)17(21)16-8-5-7-15(13-16)9-10-18(3,4)22/h5,7-8,13-14,20,22H,6,11-12H2,1-4H3.
What are the key properties of 3-(3-hydroxy-3-methylbut-1-ynyl)-N-(3-hydroxypropyl)-N-propan-2-ylbenzamide?
3-(3-hydroxy-3-methylbut-1-ynyl)-N-(3-hydroxypropyl)-N-propan-2-ylbenzamide has a molecular weight of 303.40 g/mol, XLogP of 2.04, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxy-3-methylbut-1-ynyl)-N-(3-hydroxypropyl)-N-propan-2-ylbenzamide is sourced from PubChem (CID 28784611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).