3-[[(2S)-1,4-diazabicyclo[2.2.2]octan-2-yl]methyl]-1-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-1-methylurea

C16H30N4O2 — CID 129445929

IUPAC3-[[(2S)-1,4-diazabicyclo[2.2.2]octan-2-yl]methyl]-1-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-1-methylurea
SMILESCN(C[C@@H]1CCCC[C@H]1O)C(=O)NC[C@H]1CN2CCN1CC2
InChIInChI=1S/C16H30N4O2/c1-18(11-13-4-2-3-5-15(13)21)16(22)17-10-14-12-19-6-8-20(14)9-7-19/h13-15,21H,2-12H2,1H3,(H,17,22)/t13-,14-,15+/m0/s1
InChIKeyFPZNLTJOYRMHSN-SOUVJXGZSA-N
MW310.44 g/mol
LogP0.18
Rot. Bonds4

About 3-[[(2S)-1,4-diazabicyclo[2.2.2]octan-2-yl]methyl]-1-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-1-methylurea

3-[[(2S)-1,4-diazabicyclo[2.2.2]octan-2-yl]methyl]-1-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-1-methylurea (PubChem CID 129445929) has the molecular formula C16H30N4O2 and a molecular weight of 310.44 g/mol. Its IUPAC name is 3-[[(2S)-1,4-diazabicyclo[2.2.2]octan-2-yl]methyl]-1-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-1-methylurea.

Molecular Properties

Compound Name3-[[(2S)-1,4-diazabicyclo[2.2.2]octan-2-yl]methyl]-1-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-1-methylurea
PubChem CID129445929
Molecular FormulaC16H30N4O2
Molecular Weight310.44 g/mol
Exact Mass310.24
IUPAC Name3-[[(2S)-1,4-diazabicyclo[2.2.2]octan-2-yl]methyl]-1-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-1-methylurea
SMILESCN(C[C@@H]1CCCC[C@H]1O)C(=O)NC[C@H]1CN2CCN1CC2
InChIInChI=1S/C16H30N4O2/c1-18(11-13-4-2-3-5-15(13)21)16(22)17-10-14-12-19-6-8-20(14)9-7-19/h13-15,21H,2-12H2,1H3,(H,17,22)/t13-,14-,15+/m0/s1
InChIKeyFPZNLTJOYRMHSN-SOUVJXGZSA-N
XLogP0.18
TPSA59.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[[(2S)-1,4-diazabicyclo[2.2.2]octan-2-yl]methyl]-1-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-1-methylurea with MolForge

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Related Compounds

3-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1-[(2-hydroxycyclopentyl)methyl]-1-methylurea
CID 109397601
2-cyclohexyl-N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)acetamide
CID 90567443
3-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-1-methylurea
CID 124868267
3-[4-(dimethylamino)butan-2-yl]-1-[(2-hydroxycyclohexyl)methyl]-1-methylurea
CID 110011987
1-[(2-hydroxycyclopentyl)methyl]-1-methyl-3-[(1-methylpyrazol-4-yl)methyl]urea
CID 109398502
1-[(2-hydroxycyclohexyl)methyl]-1-methyl-3-[(4-methylsulfinylphenyl)methyl]urea
CID 86784691
1-[(2-hydroxycyclohexyl)methyl]-1-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
CID 110011833
1-[[(1R,2R)-2-hydroxycyclopentyl]methyl]-1-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]urea
CID 97242726
1-[[(1S,2R)-2-hydroxycyclopentyl]methyl]-1-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]urea
CID 97242725
1-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-1-methyl-3-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
CID 124731511
3-[(6-chloro-3-pyridinyl)methyl]-1-[(2-hydroxycyclopentyl)methyl]-1-methylurea
CID 109397875
3-[2-[4-(dimethylamino)phenyl]ethyl]-1-[(2-hydroxycyclohexyl)methyl]-1-methylurea
CID 110012105

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-1,4-diazabicyclo[2.2.2]octan-2-yl]methyl]-1-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-1-methylurea?
The IUPAC name of 3-[[(2S)-1,4-diazabicyclo[2.2.2]octan-2-yl]methyl]-1-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-1-methylurea (CID 129445929) is 3-[[(2S)-1,4-diazabicyclo[2.2.2]octan-2-yl]methyl]-1-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-1-methylurea.
What is the SMILES notation for 3-[[(2S)-1,4-diazabicyclo[2.2.2]octan-2-yl]methyl]-1-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-1-methylurea?
The canonical SMILES for 3-[[(2S)-1,4-diazabicyclo[2.2.2]octan-2-yl]methyl]-1-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-1-methylurea is CN(C[C@@H]1CCCC[C@H]1O)C(=O)NC[C@H]1CN2CCN1CC2.
What is the InChIKey of 3-[[(2S)-1,4-diazabicyclo[2.2.2]octan-2-yl]methyl]-1-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-1-methylurea?
The InChIKey is FPZNLTJOYRMHSN-SOUVJXGZSA-N. The full InChI is InChI=1S/C16H30N4O2/c1-18(11-13-4-2-3-5-15(13)21)16(22)17-10-14-12-19-6-8-20(14)9-7-19/h13-15,21H,2-12H2,1H3,(H,17,22)/t13-,14-,15+/m0/s1.
What are the key properties of 3-[[(2S)-1,4-diazabicyclo[2.2.2]octan-2-yl]methyl]-1-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-1-methylurea?
3-[[(2S)-1,4-diazabicyclo[2.2.2]octan-2-yl]methyl]-1-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-1-methylurea has a molecular weight of 310.44 g/mol, XLogP of 0.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-1,4-diazabicyclo[2.2.2]octan-2-yl]methyl]-1-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-1-methylurea is sourced from PubChem (CID 129445929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).