N-[(1S,5S)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl]-3,4-dimethoxybenzamide

C24H30N2O3 — CID 1461856

IUPACN-[(1S,5S)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NC2C[C@@H]3CCC[C@@H](C2)N3Cc2ccccc2)cc1OC
InChIInChI=1S/C24H30N2O3/c1-28-22-12-11-18(13-23(22)29-2)24(27)25-19-14-20-9-6-10-21(15-19)26(20)16-17-7-4-3-5-8-17/h3-5,7-8,11-13,19-21H,6,9-10,14-16H2,1-2H3,(H,25,27)/t20-,21-/m0/s1
InChIKeyFYVUOSONMJILCC-SFTDATJTSA-N
MW394.52 g/mol
LogP4.02
Rot. Bonds6

About N-[(1S,5S)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl]-3,4-dimethoxybenzamide

N-[(1S,5S)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl]-3,4-dimethoxybenzamide (PubChem CID 1461856) has the molecular formula C24H30N2O3 and a molecular weight of 394.52 g/mol. Its IUPAC name is N-[(1S,5S)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[(1S,5S)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl]-3,4-dimethoxybenzamide
PubChem CID1461856
Molecular FormulaC24H30N2O3
Molecular Weight394.52 g/mol
Exact Mass394.23
IUPAC NameN-[(1S,5S)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NC2C[C@@H]3CCC[C@@H](C2)N3Cc2ccccc2)cc1OC
InChIInChI=1S/C24H30N2O3/c1-28-22-12-11-18(13-23(22)29-2)24(27)25-19-14-20-9-6-10-21(15-19)26(20)16-17-7-4-3-5-8-17/h3-5,7-8,11-13,19-21H,6,9-10,14-16H2,1-2H3,(H,25,27)/t20-,21-/m0/s1
InChIKeyFYVUOSONMJILCC-SFTDATJTSA-N
XLogP4.02
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(9-butyl-9-azabicyclo[3.3.1]nonan-3-yl)-3,4-dimethoxybenzamide
CID 654699
N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-2,4,5-trimethoxybenzamide
CID 3059383
N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)naphthalene-2-carboxamide
CID 54577620
N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-2-methoxybenzamide;hydrochloride
CID 3059281
3-chloro-N-[9-[(2-methoxyphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide
CID 3218228
3-chloro-N-[(1S,5S)-9-[(2-methoxyphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide
CID 1467226
1-[(1R,5R)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2-methoxyphenyl)urea
CID 98110150
N-[(1R,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]-4-ethoxybenzamide
CID 98109975
(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)urea
CID 70122183
4-methoxy-N-[(1R,5R)-9-[(4-methylphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide
CID 1467032
3-methyl-N-[(1S,5S)-9-[(4-methylphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide
CID 1467036
N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-fluorobenzamide
CID 3217171

Frequently Asked Questions

What is the IUPAC name of N-[(1S,5S)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[(1S,5S)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl]-3,4-dimethoxybenzamide (CID 1461856) is N-[(1S,5S)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[(1S,5S)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[(1S,5S)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)NC2C[C@@H]3CCC[C@@H](C2)N3Cc2ccccc2)cc1OC.
What is the InChIKey of N-[(1S,5S)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl]-3,4-dimethoxybenzamide?
The InChIKey is FYVUOSONMJILCC-SFTDATJTSA-N. The full InChI is InChI=1S/C24H30N2O3/c1-28-22-12-11-18(13-23(22)29-2)24(27)25-19-14-20-9-6-10-21(15-19)26(20)16-17-7-4-3-5-8-17/h3-5,7-8,11-13,19-21H,6,9-10,14-16H2,1-2H3,(H,25,27)/t20-,21-/m0/s1.
What are the key properties of N-[(1S,5S)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl]-3,4-dimethoxybenzamide?
N-[(1S,5S)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl]-3,4-dimethoxybenzamide has a molecular weight of 394.52 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,5S)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 1461856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).