3-[1-[(2-butyl-1H-imidazol-5-yl)methyl]piperidin-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide

C21H36N4O2 — CID 42513681

IUPAC3-[1-[(2-butyl-1H-imidazol-5-yl)methyl]piperidin-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide
SMILESCCCCc1ncc(CN2CCC(CCC(=O)NC[C@H]3CCCO3)CC2)[nH]1
InChIInChI=1S/C21H36N4O2/c1-2-3-6-20-22-14-18(24-20)16-25-11-9-17(10-12-25)7-8-21(26)23-15-19-5-4-13-27-19/h14,17,19H,2-13,15-16H2,1H3,(H,22,24)(H,23,26)/t19-/m1/s1
InChIKeyHHUUGSKPZUWMHX-LJQANCHMSA-N
MW376.55 g/mol
LogP3.04
Rot. Bonds10

About 3-[1-[(2-butyl-1H-imidazol-5-yl)methyl]piperidin-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide

3-[1-[(2-butyl-1H-imidazol-5-yl)methyl]piperidin-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide (PubChem CID 42513681) has the molecular formula C21H36N4O2 and a molecular weight of 376.55 g/mol. Its IUPAC name is 3-[1-[(2-butyl-1H-imidazol-5-yl)methyl]piperidin-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide.

Molecular Properties

Compound Name3-[1-[(2-butyl-1H-imidazol-5-yl)methyl]piperidin-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide
PubChem CID42513681
Molecular FormulaC21H36N4O2
Molecular Weight376.55 g/mol
Exact Mass376.28
IUPAC Name3-[1-[(2-butyl-1H-imidazol-5-yl)methyl]piperidin-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide
SMILESCCCCc1ncc(CN2CCC(CCC(=O)NC[C@H]3CCCO3)CC2)[nH]1
InChIInChI=1S/C21H36N4O2/c1-2-3-6-20-22-14-18(24-20)16-25-11-9-17(10-12-25)7-8-21(26)23-15-19-5-4-13-27-19/h14,17,19H,2-13,15-16H2,1H3,(H,22,24)(H,23,26)/t19-/m1/s1
InChIKeyHHUUGSKPZUWMHX-LJQANCHMSA-N
XLogP3.04
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.55
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2-butyl-1H-imidazol-5-yl)methyl]piperidin-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide?
The IUPAC name of 3-[1-[(2-butyl-1H-imidazol-5-yl)methyl]piperidin-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide (CID 42513681) is 3-[1-[(2-butyl-1H-imidazol-5-yl)methyl]piperidin-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide.
What is the SMILES notation for 3-[1-[(2-butyl-1H-imidazol-5-yl)methyl]piperidin-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide?
The canonical SMILES for 3-[1-[(2-butyl-1H-imidazol-5-yl)methyl]piperidin-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide is CCCCc1ncc(CN2CCC(CCC(=O)NC[C@H]3CCCO3)CC2)[nH]1.
What is the InChIKey of 3-[1-[(2-butyl-1H-imidazol-5-yl)methyl]piperidin-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide?
The InChIKey is HHUUGSKPZUWMHX-LJQANCHMSA-N. The full InChI is InChI=1S/C21H36N4O2/c1-2-3-6-20-22-14-18(24-20)16-25-11-9-17(10-12-25)7-8-21(26)23-15-19-5-4-13-27-19/h14,17,19H,2-13,15-16H2,1H3,(H,22,24)(H,23,26)/t19-/m1/s1.
What are the key properties of 3-[1-[(2-butyl-1H-imidazol-5-yl)methyl]piperidin-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide?
3-[1-[(2-butyl-1H-imidazol-5-yl)methyl]piperidin-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide has a molecular weight of 376.55 g/mol, XLogP of 3.04, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2-butyl-1H-imidazol-5-yl)methyl]piperidin-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide is sourced from PubChem (CID 42513681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).