1-[4-[(2-propan-2-ylimidazol-1-yl)methyl]piperidin-1-yl]butan-1-one

C16H27N3O — CID 90492830

IUPAC1-[4-[(2-propan-2-ylimidazol-1-yl)methyl]piperidin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCC(Cn2ccnc2C(C)C)CC1
InChIInChI=1S/C16H27N3O/c1-4-5-15(20)18-9-6-14(7-10-18)12-19-11-8-17-16(19)13(2)3/h8,11,13-14H,4-7,9-10,12H2,1-3H3
InChIKeyMKQKRGPHUSPYHY-UHFFFAOYSA-N
MW277.41 g/mol
LogP3.05
Rot. Bonds5

About 1-[4-[(2-propan-2-ylimidazol-1-yl)methyl]piperidin-1-yl]butan-1-one

1-[4-[(2-propan-2-ylimidazol-1-yl)methyl]piperidin-1-yl]butan-1-one (PubChem CID 90492830) has the molecular formula C16H27N3O and a molecular weight of 277.41 g/mol. Its IUPAC name is 1-[4-[(2-propan-2-ylimidazol-1-yl)methyl]piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[4-[(2-propan-2-ylimidazol-1-yl)methyl]piperidin-1-yl]butan-1-one
PubChem CID90492830
Molecular FormulaC16H27N3O
Molecular Weight277.41 g/mol
Exact Mass277.22
IUPAC Name1-[4-[(2-propan-2-ylimidazol-1-yl)methyl]piperidin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCC(Cn2ccnc2C(C)C)CC1
InChIInChI=1S/C16H27N3O/c1-4-5-15(20)18-9-6-14(7-10-18)12-19-11-8-17-16(19)13(2)3/h8,11,13-14H,4-7,9-10,12H2,1-3H3
InChIKeyMKQKRGPHUSPYHY-UHFFFAOYSA-N
XLogP3.05
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-cyclopentyl-1-[4-[(2-propan-2-ylimidazol-1-yl)methyl]piperidin-1-yl]propan-1-one
CID 90492840
1-phenyl-4-[4-[(2-propan-2-ylimidazol-1-yl)methyl]piperidin-1-yl]butane-1,4-dione
CID 90492814
1-piperidin-1-yl-2-[4-[(2-propan-2-ylimidazol-1-yl)methyl]piperidin-1-yl]ethanone
CID 90494161
(3,5-dichlorophenyl)-[4-[(2-propan-2-ylimidazol-1-yl)methyl]piperidin-1-yl]methanone
CID 90492826
N-(4-fluorophenyl)-4-[(2-propan-2-ylimidazol-1-yl)methyl]piperidine-1-carboxamide
CID 90494299
[4-[(2-propan-2-ylimidazol-1-yl)methyl]piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 90493403
5-[4-[(2-propan-2-ylimidazol-1-yl)methyl]piperidine-1-carbonyl]pyrrolidin-2-one
CID 90493357
(1-methylsulfonylpiperidin-4-yl)-[4-[(2-propan-2-ylimidazol-1-yl)methyl]piperidin-1-yl]methanone
CID 56724041
(4-methoxyphenyl)-[4-[(2-propan-2-ylimidazol-1-yl)methyl]piperidin-1-yl]methanone
CID 90493400
(5-bromofuran-2-yl)-[4-[(2-propan-2-ylimidazol-1-yl)methyl]piperidin-1-yl]methanone
CID 90493421
1-butylsulfonyl-4-[(2-propan-2-ylimidazol-1-yl)methyl]piperidine
CID 90494355
6,7-dimethyl-2-[4-[(2-propan-2-ylimidazol-1-yl)methyl]piperidine-1-carbonyl]chromen-4-one
CID 90493450

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-propan-2-ylimidazol-1-yl)methyl]piperidin-1-yl]butan-1-one?
The IUPAC name of 1-[4-[(2-propan-2-ylimidazol-1-yl)methyl]piperidin-1-yl]butan-1-one (CID 90492830) is 1-[4-[(2-propan-2-ylimidazol-1-yl)methyl]piperidin-1-yl]butan-1-one.
What is the SMILES notation for 1-[4-[(2-propan-2-ylimidazol-1-yl)methyl]piperidin-1-yl]butan-1-one?
The canonical SMILES for 1-[4-[(2-propan-2-ylimidazol-1-yl)methyl]piperidin-1-yl]butan-1-one is CCCC(=O)N1CCC(Cn2ccnc2C(C)C)CC1.
What is the InChIKey of 1-[4-[(2-propan-2-ylimidazol-1-yl)methyl]piperidin-1-yl]butan-1-one?
The InChIKey is MKQKRGPHUSPYHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O/c1-4-5-15(20)18-9-6-14(7-10-18)12-19-11-8-17-16(19)13(2)3/h8,11,13-14H,4-7,9-10,12H2,1-3H3.
What are the key properties of 1-[4-[(2-propan-2-ylimidazol-1-yl)methyl]piperidin-1-yl]butan-1-one?
1-[4-[(2-propan-2-ylimidazol-1-yl)methyl]piperidin-1-yl]butan-1-one has a molecular weight of 277.41 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-propan-2-ylimidazol-1-yl)methyl]piperidin-1-yl]butan-1-one is sourced from PubChem (CID 90492830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).