2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]-N-(3-propoxypropyl)acetamide

C20H28ClN3O3 — CID 154568516

IUPAC2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]-N-(3-propoxypropyl)acetamide
SMILESCCCOCCCNC(=O)CC1CCCN(c2nc3ccc(Cl)cc3o2)C1
InChIInChI=1S/C20H28ClN3O3/c1-2-10-26-11-4-8-22-19(25)12-15-5-3-9-24(14-15)20-23-17-7-6-16(21)13-18(17)27-20/h6-7,13,15H,2-5,8-12,14H2,1H3,(H,22,25)
InChIKeyINTMLTVSPKBNBW-UHFFFAOYSA-N
MW393.92 g/mol
LogP4.02
Rot. Bonds9

About 2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]-N-(3-propoxypropyl)acetamide

2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]-N-(3-propoxypropyl)acetamide (PubChem CID 154568516) has the molecular formula C20H28ClN3O3 and a molecular weight of 393.92 g/mol. Its IUPAC name is 2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]-N-(3-propoxypropyl)acetamide.

Molecular Properties

Compound Name2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]-N-(3-propoxypropyl)acetamide
PubChem CID154568516
Molecular FormulaC20H28ClN3O3
Molecular Weight393.92 g/mol
Exact Mass393.18
IUPAC Name2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]-N-(3-propoxypropyl)acetamide
SMILESCCCOCCCNC(=O)CC1CCCN(c2nc3ccc(Cl)cc3o2)C1
InChIInChI=1S/C20H28ClN3O3/c1-2-10-26-11-4-8-22-19(25)12-15-5-3-9-24(14-15)20-23-17-7-6-16(21)13-18(17)27-20/h6-7,13,15H,2-5,8-12,14H2,1H3,(H,22,25)
InChIKeyINTMLTVSPKBNBW-UHFFFAOYSA-N
XLogP4.02
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.92
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]-N-(3-propoxypropyl)acetamide?
The IUPAC name of 2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]-N-(3-propoxypropyl)acetamide (CID 154568516) is 2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]-N-(3-propoxypropyl)acetamide.
What is the SMILES notation for 2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]-N-(3-propoxypropyl)acetamide?
The canonical SMILES for 2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]-N-(3-propoxypropyl)acetamide is CCCOCCCNC(=O)CC1CCCN(c2nc3ccc(Cl)cc3o2)C1.
What is the InChIKey of 2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]-N-(3-propoxypropyl)acetamide?
The InChIKey is INTMLTVSPKBNBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClN3O3/c1-2-10-26-11-4-8-22-19(25)12-15-5-3-9-24(14-15)20-23-17-7-6-16(21)13-18(17)27-20/h6-7,13,15H,2-5,8-12,14H2,1H3,(H,22,25).
What are the key properties of 2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]-N-(3-propoxypropyl)acetamide?
2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]-N-(3-propoxypropyl)acetamide has a molecular weight of 393.92 g/mol, XLogP of 4.02, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]-N-(3-propoxypropyl)acetamide is sourced from PubChem (CID 154568516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).