3-[1-methoxyprop-2-ynyl-(1-methylpiperidin-4-yl)amino]benzamide

C17H23N3O2 — CID 167459564

IUPAC3-[1-methoxyprop-2-ynyl-(1-methylpiperidin-4-yl)amino]benzamide
SMILESC#CC(OC)N(c1cccc(C(N)=O)c1)C1CCN(C)CC1
InChIInChI=1S/C17H23N3O2/c1-4-16(22-3)20(14-8-10-19(2)11-9-14)15-7-5-6-13(12-15)17(18)21/h1,5-7,12,14,16H,8-11H2,2-3H3,(H2,18,21)
InChIKeyOBESMWHQNGINGK-UHFFFAOYSA-N
MW301.39 g/mol
LogP1.29
Rot. Bonds5

About 3-[1-methoxyprop-2-ynyl-(1-methylpiperidin-4-yl)amino]benzamide

3-[1-methoxyprop-2-ynyl-(1-methylpiperidin-4-yl)amino]benzamide (PubChem CID 167459564) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is 3-[1-methoxyprop-2-ynyl-(1-methylpiperidin-4-yl)amino]benzamide.

Molecular Properties

Compound Name3-[1-methoxyprop-2-ynyl-(1-methylpiperidin-4-yl)amino]benzamide
PubChem CID167459564
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Name3-[1-methoxyprop-2-ynyl-(1-methylpiperidin-4-yl)amino]benzamide
SMILESC#CC(OC)N(c1cccc(C(N)=O)c1)C1CCN(C)CC1
InChIInChI=1S/C17H23N3O2/c1-4-16(22-3)20(14-8-10-19(2)11-9-14)15-7-5-6-13(12-15)17(18)21/h1,5-7,12,14,16H,8-11H2,2-3H3,(H2,18,21)
InChIKeyOBESMWHQNGINGK-UHFFFAOYSA-N
XLogP1.29
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-methoxyprop-2-ynyl-(1-methylpiperidin-4-yl)amino]benzamide?
The IUPAC name of 3-[1-methoxyprop-2-ynyl-(1-methylpiperidin-4-yl)amino]benzamide (CID 167459564) is 3-[1-methoxyprop-2-ynyl-(1-methylpiperidin-4-yl)amino]benzamide.
What is the SMILES notation for 3-[1-methoxyprop-2-ynyl-(1-methylpiperidin-4-yl)amino]benzamide?
The canonical SMILES for 3-[1-methoxyprop-2-ynyl-(1-methylpiperidin-4-yl)amino]benzamide is C#CC(OC)N(c1cccc(C(N)=O)c1)C1CCN(C)CC1.
What is the InChIKey of 3-[1-methoxyprop-2-ynyl-(1-methylpiperidin-4-yl)amino]benzamide?
The InChIKey is OBESMWHQNGINGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2/c1-4-16(22-3)20(14-8-10-19(2)11-9-14)15-7-5-6-13(12-15)17(18)21/h1,5-7,12,14,16H,8-11H2,2-3H3,(H2,18,21).
What are the key properties of 3-[1-methoxyprop-2-ynyl-(1-methylpiperidin-4-yl)amino]benzamide?
3-[1-methoxyprop-2-ynyl-(1-methylpiperidin-4-yl)amino]benzamide has a molecular weight of 301.39 g/mol, XLogP of 1.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-methoxyprop-2-ynyl-(1-methylpiperidin-4-yl)amino]benzamide is sourced from PubChem (CID 167459564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).