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

C23H33ClN4O2 — CID 66874447

IUPAC2-(cyclohexylamino)-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide;hydrochloride
SMILESCN1C2CCCC1CC(NC(=O)c1cccc3oc(NC4CCCCC4)nc13)C2.Cl
InChIInChI=1S/C23H32N4O2.ClH/c1-27-17-9-5-10-18(27)14-16(13-17)24-22(28)19-11-6-12-20-21(19)26-23(29-20)25-15-7-3-2-4-8-15;/h6,11-12,15-18H,2-5,7-10,13-14H2,1H3,(H,24,28)(H,25,26);1H
InChIKeyJYRGWWBNXZFYTO-UHFFFAOYSA-N
MW433.00 g/mol
LogP4.74
Rot. Bonds4

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

2-(cyclohexylamino)-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide;hydrochloride (PubChem CID 66874447) has the molecular formula C23H33ClN4O2 and a molecular weight of 433.00 g/mol. Its IUPAC name is 2-(cyclohexylamino)-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name2-(cyclohexylamino)-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide;hydrochloride
PubChem CID66874447
Molecular FormulaC23H33ClN4O2
Molecular Weight433.00 g/mol
Exact Mass432.23
IUPAC Name2-(cyclohexylamino)-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide;hydrochloride
SMILESCN1C2CCCC1CC(NC(=O)c1cccc3oc(NC4CCCCC4)nc13)C2.Cl
InChIInChI=1S/C23H32N4O2.ClH/c1-27-17-9-5-10-18(27)14-16(13-17)24-22(28)19-11-6-12-20-21(19)26-23(29-20)25-15-7-3-2-4-8-15;/h6,11-12,15-18H,2-5,7-10,13-14H2,1H3,(H,24,28)(H,25,26);1H
InChIKeyJYRGWWBNXZFYTO-UHFFFAOYSA-N
XLogP4.74
TPSA70.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.00
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-methylsulfanyl-1,3-benzoxazole-4-carboxamide;hydrochloride
CID 66873538
2-ethyl-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide
CID 66874139
2-(3-aminopentan-3-yl)-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide;hydrochloride
CID 68996761
N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)-1,3-benzoxazole-4-carboxamide;hydrochloride
CID 66873673
N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-(1-methylpiperidin-4-yl)-1,3-benzoxazole-4-carboxamide
CID 24944615
N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide
CID 91394528
2-(4-fluorophenyl)-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide
CID 11552932
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-bromothiophen-2-yl)-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide
CID 11633989
2-[(2S,6S)-2,6-dimethyl-4-methylsulfonylpiperazin-1-yl]-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide
CID 58085802
2-[2,6-dimethyl-4-(2-methylpropanoyl)piperazin-1-yl]-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide
CID 76663259
N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-[(3S)-3-propan-2-ylmorpholin-4-yl]-1,3-benzoxazole-4-carboxamide
CID 58085900

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexylamino)-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide;hydrochloride?
The IUPAC name of 2-(cyclohexylamino)-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide;hydrochloride (CID 66874447) is 2-(cyclohexylamino)-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide;hydrochloride.
What is the SMILES notation for 2-(cyclohexylamino)-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide;hydrochloride?
The canonical SMILES for 2-(cyclohexylamino)-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide;hydrochloride is CN1C2CCCC1CC(NC(=O)c1cccc3oc(NC4CCCCC4)nc13)C2.Cl.
What is the InChIKey of 2-(cyclohexylamino)-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide;hydrochloride?
The InChIKey is JYRGWWBNXZFYTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O2.ClH/c1-27-17-9-5-10-18(27)14-16(13-17)24-22(28)19-11-6-12-20-21(19)26-23(29-20)25-15-7-3-2-4-8-15;/h6,11-12,15-18H,2-5,7-10,13-14H2,1H3,(H,24,28)(H,25,26);1H.
What are the key properties of 2-(cyclohexylamino)-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide;hydrochloride?
2-(cyclohexylamino)-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide;hydrochloride has a molecular weight of 433.00 g/mol, XLogP of 4.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylamino)-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 66874447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).