[2-[(1R,5S)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl]urea

C17H24N4O2 — CID 155563163

IUPAC[2-[(1R,5S)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl]urea
SMILESNC(=O)NCC(=O)N1C[C@@H]2CC[C@H]1CN(Cc1ccccc1)C2
InChIInChI=1S/C17H24N4O2/c18-17(23)19-8-16(22)21-11-14-6-7-15(21)12-20(10-14)9-13-4-2-1-3-5-13/h1-5,14-15H,6-12H2,(H3,18,19,23)/t14-,15+/m1/s1
InChIKeyKGHMUKIPFWRZGA-CABCVRRESA-N
MW316.40 g/mol
LogP0.78
Rot. Bonds4

About [2-[(1R,5S)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl]urea

[2-[(1R,5S)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl]urea (PubChem CID 155563163) has the molecular formula C17H24N4O2 and a molecular weight of 316.40 g/mol. Its IUPAC name is [2-[(1R,5S)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl]urea.

Molecular Properties

Compound Name[2-[(1R,5S)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl]urea
PubChem CID155563163
Molecular FormulaC17H24N4O2
Molecular Weight316.40 g/mol
Exact Mass316.19
IUPAC Name[2-[(1R,5S)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl]urea
SMILESNC(=O)NCC(=O)N1C[C@@H]2CC[C@H]1CN(Cc1ccccc1)C2
InChIInChI=1S/C17H24N4O2/c18-17(23)19-8-16(22)21-11-14-6-7-15(21)12-20(10-14)9-13-4-2-1-3-5-13/h1-5,14-15H,6-12H2,(H3,18,19,23)/t14-,15+/m1/s1
InChIKeyKGHMUKIPFWRZGA-CABCVRRESA-N
XLogP0.78
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [2-[(1R,5S)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl]urea with MolForge

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Related Compounds

1-(3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl)-2,2,2-trifluoroethanone
CID 141369346
1-[(1R,5S)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 86285255
1-[(1R,5S)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-4-pyrazol-1-ylbutan-1-one
CID 90647346
1-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-butoxyethanone
CID 72911900
1-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(2-methylimidazol-1-yl)propan-1-one
CID 72932840
3-[2-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl]-5,5-dimethylimidazolidine-2,4-dione
CID 133127414
[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-[5-(hydroxymethyl)furan-2-yl]methanone
CID 70715382
1-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone
CID 72927087
1-[(1R,5S)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-phenoxyethanone
CID 133113988
1-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-phenoxyethanone
CID 72899265
4-[(1R,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]butanamide
CID 133120937
1-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)ethanone
CID 72918286

Frequently Asked Questions

What is the IUPAC name of [2-[(1R,5S)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl]urea?
The IUPAC name of [2-[(1R,5S)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl]urea (CID 155563163) is [2-[(1R,5S)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl]urea.
What is the SMILES notation for [2-[(1R,5S)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl]urea?
The canonical SMILES for [2-[(1R,5S)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl]urea is NC(=O)NCC(=O)N1C[C@@H]2CC[C@H]1CN(Cc1ccccc1)C2.
What is the InChIKey of [2-[(1R,5S)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl]urea?
The InChIKey is KGHMUKIPFWRZGA-CABCVRRESA-N. The full InChI is InChI=1S/C17H24N4O2/c18-17(23)19-8-16(22)21-11-14-6-7-15(21)12-20(10-14)9-13-4-2-1-3-5-13/h1-5,14-15H,6-12H2,(H3,18,19,23)/t14-,15+/m1/s1.
What are the key properties of [2-[(1R,5S)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl]urea?
[2-[(1R,5S)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl]urea has a molecular weight of 316.40 g/mol, XLogP of 0.78, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1R,5S)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl]urea is sourced from PubChem (CID 155563163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).