2-(azepan-1-yl)-1-[4-(1-butylimidazol-2-yl)piperidin-1-yl]ethanone

C20H34N4O — CID 72854261

IUPAC2-(azepan-1-yl)-1-[4-(1-butylimidazol-2-yl)piperidin-1-yl]ethanone
SMILESCCCCn1ccnc1C1CCN(C(=O)CN2CCCCCC2)CC1
InChIInChI=1S/C20H34N4O/c1-2-3-13-24-16-10-21-20(24)18-8-14-23(15-9-18)19(25)17-22-11-6-4-5-7-12-22/h10,16,18H,2-9,11-15,17H2,1H3
InChIKeyOVNRLAISHIFFGT-UHFFFAOYSA-N
MW346.52 g/mol
LogP3.27
Rot. Bonds6

About 2-(azepan-1-yl)-1-[4-(1-butylimidazol-2-yl)piperidin-1-yl]ethanone

2-(azepan-1-yl)-1-[4-(1-butylimidazol-2-yl)piperidin-1-yl]ethanone (PubChem CID 72854261) has the molecular formula C20H34N4O and a molecular weight of 346.52 g/mol. Its IUPAC name is 2-(azepan-1-yl)-1-[4-(1-butylimidazol-2-yl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(azepan-1-yl)-1-[4-(1-butylimidazol-2-yl)piperidin-1-yl]ethanone
PubChem CID72854261
Molecular FormulaC20H34N4O
Molecular Weight346.52 g/mol
Exact Mass346.27
IUPAC Name2-(azepan-1-yl)-1-[4-(1-butylimidazol-2-yl)piperidin-1-yl]ethanone
SMILESCCCCn1ccnc1C1CCN(C(=O)CN2CCCCCC2)CC1
InChIInChI=1S/C20H34N4O/c1-2-3-13-24-16-10-21-20(24)18-8-14-23(15-9-18)19(25)17-22-11-6-4-5-7-12-22/h10,16,18H,2-9,11-15,17H2,1H3
InChIKeyOVNRLAISHIFFGT-UHFFFAOYSA-N
XLogP3.27
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.52
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3S)-3-[4-(1-butylimidazol-2-yl)piperidine-1-carbonyl]piperidin-1-yl]acetamide
CID 97285199
1-[(3S)-3-(1-butylimidazol-2-yl)piperidin-1-yl]-3-piperidin-1-ylpropan-1-one
CID 97280885
3-[2-[4-(1-butylimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]-1,3-oxazolidin-2-one
CID 72859867
1-[(3R)-3-(1-butylimidazol-2-yl)piperidin-1-yl]-3-pyrrolidin-1-ylpropan-1-one
CID 97192324
1-[4-[1-[3-(dimethylamino)propyl]imidazol-2-yl]piperidin-1-yl]-2-morpholin-4-ylethanone
CID 72837384
1-[(3S)-3-(1-butylimidazol-2-yl)piperidin-1-yl]-2-(2-methylimidazol-1-yl)ethanone
CID 97187284
1-[4-(1-butylimidazol-2-yl)piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
CID 70781021
[4-(1-butylimidazol-2-yl)piperidin-1-yl]-(2-methylphenyl)methanone
CID 72882305
1-[4-(1-butylimidazol-2-yl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 72854193
1-[4-(1-butylimidazol-2-yl)piperidin-1-yl]-3-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]propan-1-one
CID 97269439
(4S)-4-[4-(1-butylimidazol-2-yl)piperidine-1-carbonyl]-1-cyclopropylpyrrolidin-2-one
CID 97114697
(2S)-1-[4-(1-butylimidazol-2-yl)piperidin-1-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one
CID 97143967

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-1-[4-(1-butylimidazol-2-yl)piperidin-1-yl]ethanone?
The IUPAC name of 2-(azepan-1-yl)-1-[4-(1-butylimidazol-2-yl)piperidin-1-yl]ethanone (CID 72854261) is 2-(azepan-1-yl)-1-[4-(1-butylimidazol-2-yl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(azepan-1-yl)-1-[4-(1-butylimidazol-2-yl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(azepan-1-yl)-1-[4-(1-butylimidazol-2-yl)piperidin-1-yl]ethanone is CCCCn1ccnc1C1CCN(C(=O)CN2CCCCCC2)CC1.
What is the InChIKey of 2-(azepan-1-yl)-1-[4-(1-butylimidazol-2-yl)piperidin-1-yl]ethanone?
The InChIKey is OVNRLAISHIFFGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O/c1-2-3-13-24-16-10-21-20(24)18-8-14-23(15-9-18)19(25)17-22-11-6-4-5-7-12-22/h10,16,18H,2-9,11-15,17H2,1H3.
What are the key properties of 2-(azepan-1-yl)-1-[4-(1-butylimidazol-2-yl)piperidin-1-yl]ethanone?
2-(azepan-1-yl)-1-[4-(1-butylimidazol-2-yl)piperidin-1-yl]ethanone has a molecular weight of 346.52 g/mol, XLogP of 3.27, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-1-[4-(1-butylimidazol-2-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 72854261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).