4-[(1R,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]butanamide

C18H27N3O — CID 133120937

IUPAC4-[(1R,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]butanamide
SMILESNC(=O)CCCN1C[C@H]2CC[C@@H](C1)N(Cc1ccccc1)C2
InChIInChI=1S/C18H27N3O/c19-18(22)7-4-10-20-11-16-8-9-17(14-20)21(13-16)12-15-5-2-1-3-6-15/h1-3,5-6,16-17H,4,7-14H2,(H2,19,22)/t16-,17+/m1/s1
InChIKeyWGWJOFAHHROSIR-SJORKVTESA-N
MW301.43 g/mol
LogP1.85
Rot. Bonds6

About 4-[(1R,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]butanamide

4-[(1R,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]butanamide (PubChem CID 133120937) has the molecular formula C18H27N3O and a molecular weight of 301.43 g/mol. Its IUPAC name is 4-[(1R,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]butanamide.

Molecular Properties

Compound Name4-[(1R,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]butanamide
PubChem CID133120937
Molecular FormulaC18H27N3O
Molecular Weight301.43 g/mol
Exact Mass301.22
IUPAC Name4-[(1R,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]butanamide
SMILESNC(=O)CCCN1C[C@H]2CC[C@@H](C1)N(Cc1ccccc1)C2
InChIInChI=1S/C18H27N3O/c19-18(22)7-4-10-20-11-16-8-9-17(14-20)21(13-16)12-15-5-2-1-3-6-15/h1-3,5-6,16-17H,4,7-14H2,(H2,19,22)/t16-,17+/m1/s1
InChIKeyWGWJOFAHHROSIR-SJORKVTESA-N
XLogP1.85
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(1S,5R)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]propanamide
CID 72895868
(1S,5R)-6-benzyl-3-[3-(5-methyltetrazol-1-yl)propyl]-3,6-diazabicyclo[3.2.2]nonane
CID 70759403
2-[[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]benzoic acid
CID 72858336
(1R,5S)-6-benzyl-3-[(4-methylsulfonylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 133127610
(1R,5R)-6-benzyl-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonane
CID 70739460
(1S,5R)-6-benzyl-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
CID 70723250
1-[4-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-oxobutyl]pyrrolidin-2-one
CID 72867451
3-(benzotriazol-1-yl)-1-[(1S,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one
CID 133138254
1-[(1R,5S)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
CID 133134564
(1S,5R)-6-benzyl-3-[(1-methylimidazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 70725089
2-[4-[[(1S,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]phenoxy]ethanol
CID 72926829
(1S,5R)-3-benzyl-6-[(4-pyrazol-1-ylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 72881218

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]butanamide?
The IUPAC name of 4-[(1R,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]butanamide (CID 133120937) is 4-[(1R,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]butanamide.
What is the SMILES notation for 4-[(1R,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]butanamide?
The canonical SMILES for 4-[(1R,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]butanamide is NC(=O)CCCN1C[C@H]2CC[C@@H](C1)N(Cc1ccccc1)C2.
What is the InChIKey of 4-[(1R,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]butanamide?
The InChIKey is WGWJOFAHHROSIR-SJORKVTESA-N. The full InChI is InChI=1S/C18H27N3O/c19-18(22)7-4-10-20-11-16-8-9-17(14-20)21(13-16)12-15-5-2-1-3-6-15/h1-3,5-6,16-17H,4,7-14H2,(H2,19,22)/t16-,17+/m1/s1.
What are the key properties of 4-[(1R,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]butanamide?
4-[(1R,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]butanamide has a molecular weight of 301.43 g/mol, XLogP of 1.85, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]butanamide is sourced from PubChem (CID 133120937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).