1-[4-[[2-(1H-imidazol-2-yl)imidazol-1-yl]methyl]piperidin-1-yl]-2-methylpropan-1-one

C16H23N5O — CID 56872875

IUPAC1-[4-[[2-(1H-imidazol-2-yl)imidazol-1-yl]methyl]piperidin-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCC(Cn2ccnc2-c2ncc[nH]2)CC1
InChIInChI=1S/C16H23N5O/c1-12(2)16(22)20-8-3-13(4-9-20)11-21-10-7-19-15(21)14-17-5-6-18-14/h5-7,10,12-13H,3-4,8-9,11H2,1-2H3,(H,17,18)
InChIKeyMVQGJDUEBCMZCX-UHFFFAOYSA-N
MW301.39 g/mol
LogP2.17
Rot. Bonds4

About 1-[4-[[2-(1H-imidazol-2-yl)imidazol-1-yl]methyl]piperidin-1-yl]-2-methylpropan-1-one

1-[4-[[2-(1H-imidazol-2-yl)imidazol-1-yl]methyl]piperidin-1-yl]-2-methylpropan-1-one (PubChem CID 56872875) has the molecular formula C16H23N5O and a molecular weight of 301.39 g/mol. Its IUPAC name is 1-[4-[[2-(1H-imidazol-2-yl)imidazol-1-yl]methyl]piperidin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[4-[[2-(1H-imidazol-2-yl)imidazol-1-yl]methyl]piperidin-1-yl]-2-methylpropan-1-one
PubChem CID56872875
Molecular FormulaC16H23N5O
Molecular Weight301.39 g/mol
Exact Mass301.19
IUPAC Name1-[4-[[2-(1H-imidazol-2-yl)imidazol-1-yl]methyl]piperidin-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCC(Cn2ccnc2-c2ncc[nH]2)CC1
InChIInChI=1S/C16H23N5O/c1-12(2)16(22)20-8-3-13(4-9-20)11-21-10-7-19-15(21)14-17-5-6-18-14/h5-7,10,12-13H,3-4,8-9,11H2,1-2H3,(H,17,18)
InChIKeyMVQGJDUEBCMZCX-UHFFFAOYSA-N
XLogP2.17
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclopentyl-2-[4-[(1-ethylimidazol-2-yl)methyl]piperazin-1-yl]propanamide
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CID 72852965
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8-(1H-imidazol-2-ylmethyl)-2-(3-methyl-2-buten-1-yl)-2,8-diazaspiro[4.5]decan-3-one
CID 72867383
3-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]-5-methyl-1,2,4-oxadiazole
CID 95817633
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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-(1H-imidazol-2-yl)imidazol-1-yl]methyl]piperidin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[4-[[2-(1H-imidazol-2-yl)imidazol-1-yl]methyl]piperidin-1-yl]-2-methylpropan-1-one (CID 56872875) is 1-[4-[[2-(1H-imidazol-2-yl)imidazol-1-yl]methyl]piperidin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[4-[[2-(1H-imidazol-2-yl)imidazol-1-yl]methyl]piperidin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[4-[[2-(1H-imidazol-2-yl)imidazol-1-yl]methyl]piperidin-1-yl]-2-methylpropan-1-one is CC(C)C(=O)N1CCC(Cn2ccnc2-c2ncc[nH]2)CC1.
What is the InChIKey of 1-[4-[[2-(1H-imidazol-2-yl)imidazol-1-yl]methyl]piperidin-1-yl]-2-methylpropan-1-one?
The InChIKey is MVQGJDUEBCMZCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O/c1-12(2)16(22)20-8-3-13(4-9-20)11-21-10-7-19-15(21)14-17-5-6-18-14/h5-7,10,12-13H,3-4,8-9,11H2,1-2H3,(H,17,18).
What are the key properties of 1-[4-[[2-(1H-imidazol-2-yl)imidazol-1-yl]methyl]piperidin-1-yl]-2-methylpropan-1-one?
1-[4-[[2-(1H-imidazol-2-yl)imidazol-1-yl]methyl]piperidin-1-yl]-2-methylpropan-1-one has a molecular weight of 301.39 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-(1H-imidazol-2-yl)imidazol-1-yl]methyl]piperidin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 56872875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).