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

C25H36N6 — CID 158336197

IUPAC(3S)-1-benzyl-3-(1H-imidazol-2-ylmethyl)piperidine;(3S)-3-(1H-imidazol-2-ylmethyl)piperidine
SMILESc1c[nH]c(C[C@@H]2CCCNC2)n1.c1ccc(CN2CCC[C@@H](Cc3ncc[nH]3)C2)cc1
InChIInChI=1S/C16H21N3.C9H15N3/c1-2-5-14(6-3-1)12-19-10-4-7-15(13-19)11-16-17-8-9-18-16;1-2-8(7-10-3-1)6-9-11-4-5-12-9/h1-3,5-6,8-9,15H,4,7,10-13H2,(H,17,18);4-5,8,10H,1-3,6-7H2,(H,11,12)/t15-;8-/m00/s1
InChIKeyGQPMDWLYKJLHBT-TZTJCCGVSA-N
MW420.61 g/mol
LogP3.82
Rot. Bonds6

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

(3S)-1-benzyl-3-(1H-imidazol-2-ylmethyl)piperidine;(3S)-3-(1H-imidazol-2-ylmethyl)piperidine (PubChem CID 158336197) has the molecular formula C25H36N6 and a molecular weight of 420.61 g/mol. Its IUPAC name is (3S)-1-benzyl-3-(1H-imidazol-2-ylmethyl)piperidine;(3S)-3-(1H-imidazol-2-ylmethyl)piperidine.

Molecular Properties

Compound Name(3S)-1-benzyl-3-(1H-imidazol-2-ylmethyl)piperidine;(3S)-3-(1H-imidazol-2-ylmethyl)piperidine
PubChem CID158336197
Molecular FormulaC25H36N6
Molecular Weight420.61 g/mol
Exact Mass420.30
IUPAC Name(3S)-1-benzyl-3-(1H-imidazol-2-ylmethyl)piperidine;(3S)-3-(1H-imidazol-2-ylmethyl)piperidine
SMILESc1c[nH]c(C[C@@H]2CCCNC2)n1.c1ccc(CN2CCC[C@@H](Cc3ncc[nH]3)C2)cc1
InChIInChI=1S/C16H21N3.C9H15N3/c1-2-5-14(6-3-1)12-19-10-4-7-15(13-19)11-16-17-8-9-18-16;1-2-8(7-10-3-1)6-9-11-4-5-12-9/h1-3,5-6,8-9,15H,4,7,10-13H2,(H,17,18);4-5,8,10H,1-3,6-7H2,(H,11,12)/t15-;8-/m00/s1
InChIKeyGQPMDWLYKJLHBT-TZTJCCGVSA-N
XLogP3.82
TPSA72.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.61
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-benzyl-3-(1H-imidazol-2-ylmethyl)piperidine;(3S)-3-(1H-imidazol-2-ylmethyl)piperidine?
The IUPAC name of (3S)-1-benzyl-3-(1H-imidazol-2-ylmethyl)piperidine;(3S)-3-(1H-imidazol-2-ylmethyl)piperidine (CID 158336197) is (3S)-1-benzyl-3-(1H-imidazol-2-ylmethyl)piperidine;(3S)-3-(1H-imidazol-2-ylmethyl)piperidine.
What is the SMILES notation for (3S)-1-benzyl-3-(1H-imidazol-2-ylmethyl)piperidine;(3S)-3-(1H-imidazol-2-ylmethyl)piperidine?
The canonical SMILES for (3S)-1-benzyl-3-(1H-imidazol-2-ylmethyl)piperidine;(3S)-3-(1H-imidazol-2-ylmethyl)piperidine is c1c[nH]c(C[C@@H]2CCCNC2)n1.c1ccc(CN2CCC[C@@H](Cc3ncc[nH]3)C2)cc1.
What is the InChIKey of (3S)-1-benzyl-3-(1H-imidazol-2-ylmethyl)piperidine;(3S)-3-(1H-imidazol-2-ylmethyl)piperidine?
The InChIKey is GQPMDWLYKJLHBT-TZTJCCGVSA-N. The full InChI is InChI=1S/C16H21N3.C9H15N3/c1-2-5-14(6-3-1)12-19-10-4-7-15(13-19)11-16-17-8-9-18-16;1-2-8(7-10-3-1)6-9-11-4-5-12-9/h1-3,5-6,8-9,15H,4,7,10-13H2,(H,17,18);4-5,8,10H,1-3,6-7H2,(H,11,12)/t15-;8-/m00/s1.
What are the key properties of (3S)-1-benzyl-3-(1H-imidazol-2-ylmethyl)piperidine;(3S)-3-(1H-imidazol-2-ylmethyl)piperidine?
(3S)-1-benzyl-3-(1H-imidazol-2-ylmethyl)piperidine;(3S)-3-(1H-imidazol-2-ylmethyl)piperidine has a molecular weight of 420.61 g/mol, XLogP of 3.82, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-benzyl-3-(1H-imidazol-2-ylmethyl)piperidine;(3S)-3-(1H-imidazol-2-ylmethyl)piperidine is sourced from PubChem (CID 158336197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).