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

C23H27ClN4O2 — CID 140530101

IUPAC2-(N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)anilino)-1,3-benzoxazole-4-carboxamide;hydrochloride
SMILESCN1C2CCCC1CC(N(c1ccccc1)c1nc3c(C(N)=O)cccc3o1)C2.Cl
InChIInChI=1S/C23H26N4O2.ClH/c1-26-16-9-5-10-17(26)14-18(13-16)27(15-7-3-2-4-8-15)23-25-21-19(22(24)28)11-6-12-20(21)29-23;/h2-4,6-8,11-12,16-18H,5,9-10,13-14H2,1H3,(H2,24,28);1H
InChIKeyABOIFWJPFNKYRK-UHFFFAOYSA-N
MW426.95 g/mol
LogP4.50
Rot. Bonds4

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

2-(N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)anilino)-1,3-benzoxazole-4-carboxamide;hydrochloride (PubChem CID 140530101) has the molecular formula C23H27ClN4O2 and a molecular weight of 426.95 g/mol. Its IUPAC name is 2-(N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)anilino)-1,3-benzoxazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name2-(N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)anilino)-1,3-benzoxazole-4-carboxamide;hydrochloride
PubChem CID140530101
Molecular FormulaC23H27ClN4O2
Molecular Weight426.95 g/mol
Exact Mass426.18
IUPAC Name2-(N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)anilino)-1,3-benzoxazole-4-carboxamide;hydrochloride
SMILESCN1C2CCCC1CC(N(c1ccccc1)c1nc3c(C(N)=O)cccc3o1)C2.Cl
InChIInChI=1S/C23H26N4O2.ClH/c1-26-16-9-5-10-17(26)14-18(13-16)27(15-7-3-2-4-8-15)23-25-21-19(22(24)28)11-6-12-20(21)29-23;/h2-4,6-8,11-12,16-18H,5,9-10,13-14H2,1H3,(H2,24,28);1H
InChIKeyABOIFWJPFNKYRK-UHFFFAOYSA-N
XLogP4.50
TPSA75.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.95
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(N-(3,9-dimethyl-3,9-diazabicyclo[3.3.1]nonan-7-yl)anilino)-1,3-benzoxazole-4-carboxamide
CID 140530047
2-[3-hydroxybutyl-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]-1,3-benzoxazole-4-carboxamide
CID 140530064
2-[9-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-6,9-diazaspiro[4.5]decan-6-yl]-1,3-benzoxazole-4-carboxamide
CID 140530050
2-[(3S)-4-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(2-methylpropyl)piperazin-1-yl]-1,3-benzoxazole-4-carboxamide;hydrochloride
CID 140530136
N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-methylsulfanyl-1,3-benzoxazole-4-carboxamide;hydrochloride
CID 66873538
3-(N-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]anilino)benzoic acid;dihydrochloride
CID 70098095
2-[(2S)-2-carbamoylpyrrolidin-1-yl]-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide;hydrochloride
CID 66874122
2-(3-aminopentan-3-yl)-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide;hydrochloride
CID 68996761
2-(cyclohexylamino)-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide;hydrochloride
CID 66874447
2-ethyl-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide
CID 66874139
2-(4-fluorophenyl)-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide
CID 11552932
2-(3-bromothiophen-2-yl)-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide
CID 11633989

Frequently Asked Questions

What is the IUPAC name of 2-(N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)anilino)-1,3-benzoxazole-4-carboxamide;hydrochloride?
The IUPAC name of 2-(N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)anilino)-1,3-benzoxazole-4-carboxamide;hydrochloride (CID 140530101) is 2-(N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)anilino)-1,3-benzoxazole-4-carboxamide;hydrochloride.
What is the SMILES notation for 2-(N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)anilino)-1,3-benzoxazole-4-carboxamide;hydrochloride?
The canonical SMILES for 2-(N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)anilino)-1,3-benzoxazole-4-carboxamide;hydrochloride is CN1C2CCCC1CC(N(c1ccccc1)c1nc3c(C(N)=O)cccc3o1)C2.Cl.
What is the InChIKey of 2-(N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)anilino)-1,3-benzoxazole-4-carboxamide;hydrochloride?
The InChIKey is ABOIFWJPFNKYRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2.ClH/c1-26-16-9-5-10-17(26)14-18(13-16)27(15-7-3-2-4-8-15)23-25-21-19(22(24)28)11-6-12-20(21)29-23;/h2-4,6-8,11-12,16-18H,5,9-10,13-14H2,1H3,(H2,24,28);1H.
What are the key properties of 2-(N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)anilino)-1,3-benzoxazole-4-carboxamide;hydrochloride?
2-(N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)anilino)-1,3-benzoxazole-4-carboxamide;hydrochloride has a molecular weight of 426.95 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)anilino)-1,3-benzoxazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 140530101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).