2-[3-hydroxybutyl-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]-1,3-benzoxazole-4-carboxamide

C21H30N4O3 — CID 140530064

About 2-[3-hydroxybutyl-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]-1,3-benzoxazole-4-carboxamide

2-[3-hydroxybutyl-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]-1,3-benzoxazole-4-carboxamide (PubChem CID 140530064) has the molecular formula C21H30N4O3 and a molecular weight of 386.50 g/mol. Its IUPAC name is 2-[3-hydroxybutyl-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]-1,3-benzoxazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[3-hydroxybutyl-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]-1,3-benzoxazole-4-carboxamide
• PubChem CID: 140530064
• Molecular Formula: C21H30N4O3
• Molecular Weight: 386.50 g/mol
• Exact Mass: 386.23
• IUPAC Name: 2-[3-hydroxybutyl-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]-1,3-benzoxazole-4-carboxamide
• SMILES: CC(O)CCN(c1nc2c(C(N)=O)cccc2o1)C1CC2CCCC(C1)N2C
• InChI: InChI=1S/C21H30N4O3/c1-13(26)9-10-25(16-11-14-5-3-6-15(12-16)24(14)2)21-23-19-17(20(22)27)7-4-8-18(19)28-21/h4,7-8,13-16,26H,3,5-6,9-12H2,1-2H3,(H2,22,27)
• InChIKey: VVHSROLABXYYQF-UHFFFAOYSA-N
• XLogP: 2.52
• TPSA: 95.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	386.50
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[3-hydroxybutyl-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]-1,3-benzoxazole-4-carboxamide?

The IUPAC name of 2-[3-hydroxybutyl-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]-1,3-benzoxazole-4-carboxamide (CID 140530064) is 2-[3-hydroxybutyl-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]-1,3-benzoxazole-4-carboxamide.

What is the SMILES notation for 2-[3-hydroxybutyl-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]-1,3-benzoxazole-4-carboxamide?

The canonical SMILES for 2-[3-hydroxybutyl-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]-1,3-benzoxazole-4-carboxamide is CC(O)CCN(c1nc2c(C(N)=O)cccc2o1)C1CC2CCCC(C1)N2C.

What is the InChIKey of 2-[3-hydroxybutyl-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]-1,3-benzoxazole-4-carboxamide?

The InChIKey is VVHSROLABXYYQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3/c1-13(26)9-10-25(16-11-14-5-3-6-15(12-16)24(14)2)21-23-19-17(20(22)27)7-4-8-18(19)28-21/h4,7-8,13-16,26H,3,5-6,9-12H2,1-2H3,(H2,22,27).

What are the key properties of 2-[3-hydroxybutyl-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]-1,3-benzoxazole-4-carboxamide?

2-[3-hydroxybutyl-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]-1,3-benzoxazole-4-carboxamide has a molecular weight of 386.50 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-hydroxybutyl-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]-1,3-benzoxazole-4-carboxamide is sourced from PubChem (CID 140530064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).