2-(3-aminopentan-3-yl)-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide;hydrochloride

C22H33ClN4O2 — CID 68996761

IUPAC2-(3-aminopentan-3-yl)-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide;hydrochloride
SMILESCCC(N)(CC)c1nc2c(C(=O)NC3CC4CCCC(C3)N4C)cccc2o1.Cl
InChIInChI=1S/C22H32N4O2.ClH/c1-4-22(23,5-2)21-25-19-17(10-7-11-18(19)28-21)20(27)24-14-12-15-8-6-9-16(13-14)26(15)3;/h7,10-11,14-16H,4-6,8-9,12-13,23H2,1-3H3,(H,24,27);1H
InChIKeyZUPMWPVKVFVNEW-UHFFFAOYSA-N
MW420.99 g/mol
LogP3.97
Rot. Bonds5

About 2-(3-aminopentan-3-yl)-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide;hydrochloride

2-(3-aminopentan-3-yl)-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide;hydrochloride (PubChem CID 68996761) has the molecular formula C22H33ClN4O2 and a molecular weight of 420.99 g/mol. Its IUPAC name is 2-(3-aminopentan-3-yl)-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name2-(3-aminopentan-3-yl)-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide;hydrochloride
PubChem CID68996761
Molecular FormulaC22H33ClN4O2
Molecular Weight420.99 g/mol
Exact Mass420.23
IUPAC Name2-(3-aminopentan-3-yl)-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide;hydrochloride
SMILESCCC(N)(CC)c1nc2c(C(=O)NC3CC4CCCC(C3)N4C)cccc2o1.Cl
InChIInChI=1S/C22H32N4O2.ClH/c1-4-22(23,5-2)21-25-19-17(10-7-11-18(19)28-21)20(27)24-14-12-15-8-6-9-16(13-14)26(15)3;/h7,10-11,14-16H,4-6,8-9,12-13,23H2,1-3H3,(H,24,27);1H
InChIKeyZUPMWPVKVFVNEW-UHFFFAOYSA-N
XLogP3.97
TPSA84.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.99
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-aminopentan-3-yl)-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide;hydrochloride?
The IUPAC name of 2-(3-aminopentan-3-yl)-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide;hydrochloride (CID 68996761) is 2-(3-aminopentan-3-yl)-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide;hydrochloride.
What is the SMILES notation for 2-(3-aminopentan-3-yl)-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide;hydrochloride?
The canonical SMILES for 2-(3-aminopentan-3-yl)-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide;hydrochloride is CCC(N)(CC)c1nc2c(C(=O)NC3CC4CCCC(C3)N4C)cccc2o1.Cl.
What is the InChIKey of 2-(3-aminopentan-3-yl)-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide;hydrochloride?
The InChIKey is ZUPMWPVKVFVNEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O2.ClH/c1-4-22(23,5-2)21-25-19-17(10-7-11-18(19)28-21)20(27)24-14-12-15-8-6-9-16(13-14)26(15)3;/h7,10-11,14-16H,4-6,8-9,12-13,23H2,1-3H3,(H,24,27);1H.
What are the key properties of 2-(3-aminopentan-3-yl)-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide;hydrochloride?
2-(3-aminopentan-3-yl)-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide;hydrochloride has a molecular weight of 420.99 g/mol, XLogP of 3.97, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminopentan-3-yl)-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 68996761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).