(1S,5S)-3-[[4-(2-imidazol-1-ylethoxy)phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonane

C19H26N4O — CID 74237391

IUPAC(1S,5S)-3-[[4-(2-imidazol-1-ylethoxy)phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonane
SMILESc1cn(CCOc2ccc(CN3C[C@H]4CC[C@@H](C3)NC4)cc2)cn1
InChIInChI=1S/C19H26N4O/c1-4-18-14-23(13-17(1)11-21-18)12-16-2-5-19(6-3-16)24-10-9-22-8-7-20-15-22/h2-3,5-8,15,17-18,21H,1,4,9-14H2/t17-,18-/m0/s1
InChIKeyMYKQMOHXYWCOBS-ROUUACIJSA-N
MW326.44 g/mol
LogP2.15
Rot. Bonds6

About (1S,5S)-3-[[4-(2-imidazol-1-ylethoxy)phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonane

(1S,5S)-3-[[4-(2-imidazol-1-ylethoxy)phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonane (PubChem CID 74237391) has the molecular formula C19H26N4O and a molecular weight of 326.44 g/mol. Its IUPAC name is (1S,5S)-3-[[4-(2-imidazol-1-ylethoxy)phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonane.

Molecular Properties

Compound Name(1S,5S)-3-[[4-(2-imidazol-1-ylethoxy)phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonane
PubChem CID74237391
Molecular FormulaC19H26N4O
Molecular Weight326.44 g/mol
Exact Mass326.21
IUPAC Name(1S,5S)-3-[[4-(2-imidazol-1-ylethoxy)phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonane
SMILESc1cn(CCOc2ccc(CN3C[C@H]4CC[C@@H](C3)NC4)cc2)cn1
InChIInChI=1S/C19H26N4O/c1-4-18-14-23(13-17(1)11-21-18)12-16-2-5-19(6-3-16)24-10-9-22-8-7-20-15-22/h2-3,5-8,15,17-18,21H,1,4,9-14H2/t17-,18-/m0/s1
InChIKeyMYKQMOHXYWCOBS-ROUUACIJSA-N
XLogP2.15
TPSA42.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S,5S)-3-[[4-(2-imidazol-1-ylethoxy)phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonane with MolForge

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Related Compounds

1-[2-[4-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]phenoxy]ethyl]imidazole
CID 99926038
1-[[4-(2-imidazol-1-ylethoxy)phenyl]methyl]-4-(1H-pyrazol-5-yl)piperidine
CID 77086562
(1S,5S)-3-[(4-cyclopentyloxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane;dihydrochloride
CID 154900798
4-[1-[[4-(2-imidazol-1-ylethoxy)phenyl]methyl]piperidin-3-yl]pyrimidine
CID 77079143
1-[3-[4-(azetidin-1-ylmethyl)phenoxy]propyl]imidazole
CID 77085814
(2S)-1-[1-[[4-(3-imidazol-1-ylpropoxy)phenyl]methyl]azetidin-3-yl]-2-methylpiperidine
CID 95714151
1-[2-(4-ethylphenoxy)ethyl]imidazole
CID 867238
N-[(3S,4R)-1-[[4-(2-imidazol-1-ylethoxy)phenyl]methyl]-4-propan-2-ylpyrrolidin-3-yl]acetamide
CID 70734246
ethane;1-[2-(4-ethylphenoxy)ethyl]imidazole;propane
CID 164877712
2-[4-(2-imidazol-1-ylethoxy)phenyl]ethanamine
CID 43253780
1-[2-(4-methoxyphenoxy)ethyl]imidazole
CID 868397
1-[4-(2-imidazol-1-ylethoxy)phenyl]-N-methylmethanamine
CID 60880613

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-3-[[4-(2-imidazol-1-ylethoxy)phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonane?
The IUPAC name of (1S,5S)-3-[[4-(2-imidazol-1-ylethoxy)phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonane (CID 74237391) is (1S,5S)-3-[[4-(2-imidazol-1-ylethoxy)phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonane.
What is the SMILES notation for (1S,5S)-3-[[4-(2-imidazol-1-ylethoxy)phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonane?
The canonical SMILES for (1S,5S)-3-[[4-(2-imidazol-1-ylethoxy)phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonane is c1cn(CCOc2ccc(CN3C[C@H]4CC[C@@H](C3)NC4)cc2)cn1.
What is the InChIKey of (1S,5S)-3-[[4-(2-imidazol-1-ylethoxy)phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonane?
The InChIKey is MYKQMOHXYWCOBS-ROUUACIJSA-N. The full InChI is InChI=1S/C19H26N4O/c1-4-18-14-23(13-17(1)11-21-18)12-16-2-5-19(6-3-16)24-10-9-22-8-7-20-15-22/h2-3,5-8,15,17-18,21H,1,4,9-14H2/t17-,18-/m0/s1.
What are the key properties of (1S,5S)-3-[[4-(2-imidazol-1-ylethoxy)phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonane?
(1S,5S)-3-[[4-(2-imidazol-1-ylethoxy)phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonane has a molecular weight of 326.44 g/mol, XLogP of 2.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-3-[[4-(2-imidazol-1-ylethoxy)phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonane is sourced from PubChem (CID 74237391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).