1-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-2-(oxan-3-yl)ethanone

C16H26N4O2 — CID 119064859

IUPAC1-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-2-(oxan-3-yl)ethanone
SMILESCn1ccnc1CN1CCN(C(=O)CC2CCCOC2)CC1
InChIInChI=1S/C16H26N4O2/c1-18-5-4-17-15(18)12-19-6-8-20(9-7-19)16(21)11-14-3-2-10-22-13-14/h4-5,14H,2-3,6-13H2,1H3
InChIKeyXFLQXHYPPFBHQC-UHFFFAOYSA-N
MW306.41 g/mol
LogP0.88
Rot. Bonds4

About 1-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-2-(oxan-3-yl)ethanone

1-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-2-(oxan-3-yl)ethanone (PubChem CID 119064859) has the molecular formula C16H26N4O2 and a molecular weight of 306.41 g/mol. Its IUPAC name is 1-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-2-(oxan-3-yl)ethanone.

Molecular Properties

Compound Name1-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-2-(oxan-3-yl)ethanone
PubChem CID119064859
Molecular FormulaC16H26N4O2
Molecular Weight306.41 g/mol
Exact Mass306.21
IUPAC Name1-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-2-(oxan-3-yl)ethanone
SMILESCn1ccnc1CN1CCN(C(=O)CC2CCCOC2)CC1
InChIInChI=1S/C16H26N4O2/c1-18-5-4-17-15(18)12-19-6-8-20(9-7-19)16(21)11-14-3-2-10-22-13-14/h4-5,14H,2-3,6-13H2,1H3
InChIKeyXFLQXHYPPFBHQC-UHFFFAOYSA-N
XLogP0.88
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(cyclopropylmethyl)-9-[3-(2-methyl-1H-imidazol-1-yl)propyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 70707169
2-ethyl-9-[2-(1-methyl-1H-imidazol-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 70777392
1-(cyclobutylcarbonyl)-N-methyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-4-piperidinecarboxamide
CID 72857947
(3R*,4R*)-1-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-4-piperidinol
CID 72872719
1-[(1-isopropyl-4-piperidinyl)acetyl]-4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine
CID 72880762
2-(Cyclopropylmethyl)-9-[3-(2-methylimidazol-1-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 72890498
1-(cyclopentylcarbonyl)-N-methyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]-4-piperidinecarboxamide
CID 72898854
1-(cyclopentylcarbonyl)-N-methyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-4-piperidinecarboxamide
CID 72913891
N-methyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-(tetrahydro-2H-pyran-4-yl)-3-piperidinecarboxamide
CID 72923453
2-isopropyl-9-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 72940511
9-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]-2-(tetrahydrofuran-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72896634
N,N-dimethyl-3-(2-{1-[(1-methyl-3-piperidinyl)carbonyl]-4-piperidinyl}-1H-imidazol-1-yl)-1-propanamine
CID 72940770

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-2-(oxan-3-yl)ethanone?
The IUPAC name of 1-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-2-(oxan-3-yl)ethanone (CID 119064859) is 1-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-2-(oxan-3-yl)ethanone.
What is the SMILES notation for 1-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-2-(oxan-3-yl)ethanone?
The canonical SMILES for 1-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-2-(oxan-3-yl)ethanone is Cn1ccnc1CN1CCN(C(=O)CC2CCCOC2)CC1.
What is the InChIKey of 1-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-2-(oxan-3-yl)ethanone?
The InChIKey is XFLQXHYPPFBHQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O2/c1-18-5-4-17-15(18)12-19-6-8-20(9-7-19)16(21)11-14-3-2-10-22-13-14/h4-5,14H,2-3,6-13H2,1H3.
What are the key properties of 1-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-2-(oxan-3-yl)ethanone?
1-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-2-(oxan-3-yl)ethanone has a molecular weight of 306.41 g/mol, XLogP of 0.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-2-(oxan-3-yl)ethanone is sourced from PubChem (CID 119064859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).