(3S)-1-benzyl-3-(1H-imidazol-2-ylmethyl)piperidine

C16H21N3 — CID 158336198

IUPAC(3S)-1-benzyl-3-(1H-imidazol-2-ylmethyl)piperidine
SMILESc1ccc(CN2CCC[C@@H](Cc3ncc[nH]3)C2)cc1
InChIInChI=1S/C16H21N3/c1-2-5-14(6-3-1)12-19-10-4-7-15(13-19)11-16-17-8-9-18-16/h1-3,5-6,8-9,15H,4,7,10-13H2,(H,17,18)/t15-/m0/s1
InChIKeyJHQDNMKVHUGLER-HNNXBMFYSA-N
MW255.37 g/mol
LogP2.86
Rot. Bonds4

About (3S)-1-benzyl-3-(1H-imidazol-2-ylmethyl)piperidine

(3S)-1-benzyl-3-(1H-imidazol-2-ylmethyl)piperidine (PubChem CID 158336198) has the molecular formula C16H21N3 and a molecular weight of 255.37 g/mol. Its IUPAC name is (3S)-1-benzyl-3-(1H-imidazol-2-ylmethyl)piperidine.

Molecular Properties

Compound Name(3S)-1-benzyl-3-(1H-imidazol-2-ylmethyl)piperidine
PubChem CID158336198
Molecular FormulaC16H21N3
Molecular Weight255.37 g/mol
Exact Mass255.17
IUPAC Name(3S)-1-benzyl-3-(1H-imidazol-2-ylmethyl)piperidine
SMILESc1ccc(CN2CCC[C@@H](Cc3ncc[nH]3)C2)cc1
InChIInChI=1S/C16H21N3/c1-2-5-14(6-3-1)12-19-10-4-7-15(13-19)11-16-17-8-9-18-16/h1-3,5-6,8-9,15H,4,7,10-13H2,(H,17,18)/t15-/m0/s1
InChIKeyJHQDNMKVHUGLER-HNNXBMFYSA-N
XLogP2.86
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.37
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-1-benzyl-3-(1H-imidazol-2-ylmethyl)piperidine;(3S)-3-(1H-imidazol-2-ylmethyl)piperidine
CID 158336197
(2R)-4-benzyl-2-(1H-imidazol-2-ylmethyl)morpholine
CID 70159870
(2S)-4-benzyl-2-(1H-imidazol-2-ylmethyl)morpholine
CID 70161855
1-benzyl-N-(1H-imidazol-2-yl)piperidin-3-amine
CID 106575517
2-[[1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]methyl]-6-methylpyridine
CID 110095075
1-benzyl-3-(chloromethyl)piperidine;hydrochloride
CID 53433579
(3R)-1-(1H-imidazol-2-ylmethyl)-3-[2-(2-methylphenyl)ethyl]piperidine
CID 42529056
(3R)-1-benzyl-3-(3-chloropropyl)piperidine
CID 97166703
3-[[(3S)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]methyl]benzoic acid
CID 95708664
(3R)-1-(1H-imidazol-2-ylmethyl)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidine
CID 95542964
2-[[1-(1H-benzimidazol-2-ylmethyl)piperidin-3-yl]methyl]-1H-benzimidazole
CID 46981222
3-[[(3S)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]methyl]quinoline
CID 95828196

Frequently Asked Questions

What is the IUPAC name of (3S)-1-benzyl-3-(1H-imidazol-2-ylmethyl)piperidine?
The IUPAC name of (3S)-1-benzyl-3-(1H-imidazol-2-ylmethyl)piperidine (CID 158336198) is (3S)-1-benzyl-3-(1H-imidazol-2-ylmethyl)piperidine.
What is the SMILES notation for (3S)-1-benzyl-3-(1H-imidazol-2-ylmethyl)piperidine?
The canonical SMILES for (3S)-1-benzyl-3-(1H-imidazol-2-ylmethyl)piperidine is c1ccc(CN2CCC[C@@H](Cc3ncc[nH]3)C2)cc1.
What is the InChIKey of (3S)-1-benzyl-3-(1H-imidazol-2-ylmethyl)piperidine?
The InChIKey is JHQDNMKVHUGLER-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H21N3/c1-2-5-14(6-3-1)12-19-10-4-7-15(13-19)11-16-17-8-9-18-16/h1-3,5-6,8-9,15H,4,7,10-13H2,(H,17,18)/t15-/m0/s1.
What are the key properties of (3S)-1-benzyl-3-(1H-imidazol-2-ylmethyl)piperidine?
(3S)-1-benzyl-3-(1H-imidazol-2-ylmethyl)piperidine has a molecular weight of 255.37 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-benzyl-3-(1H-imidazol-2-ylmethyl)piperidine is sourced from PubChem (CID 158336198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).