2-(1,3-benzodioxol-5-yl)-1-[(3R)-3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl]ethanone

C21H25N3O3 — CID 97286189

IUPAC2-(1,3-benzodioxol-5-yl)-1-[(3R)-3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl]ethanone
SMILESO=C(Cc1ccc2c(c1)OCO2)N1CCC[C@@H](c2nccn2CC2CC2)C1
InChIInChI=1S/C21H25N3O3/c25-20(11-16-5-6-18-19(10-16)27-14-26-18)23-8-1-2-17(13-23)21-22-7-9-24(21)12-15-3-4-15/h5-7,9-10,15,17H,1-4,8,11-14H2/t17-/m1/s1
InChIKeyUUUITRBFQRILSX-QGZVFWFLSA-N
MW367.45 g/mol
LogP2.97
Rot. Bonds5

About 2-(1,3-benzodioxol-5-yl)-1-[(3R)-3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl]ethanone

2-(1,3-benzodioxol-5-yl)-1-[(3R)-3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl]ethanone (PubChem CID 97286189) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-1-[(3R)-3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-1-[(3R)-3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl]ethanone
PubChem CID97286189
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name2-(1,3-benzodioxol-5-yl)-1-[(3R)-3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl]ethanone
SMILESO=C(Cc1ccc2c(c1)OCO2)N1CCC[C@@H](c2nccn2CC2CC2)C1
InChIInChI=1S/C21H25N3O3/c25-20(11-16-5-6-18-19(10-16)27-14-26-18)23-8-1-2-17(13-23)21-22-7-9-24(21)12-15-3-4-15/h5-7,9-10,15,17H,1-4,8,11-14H2/t17-/m1/s1
InChIKeyUUUITRBFQRILSX-QGZVFWFLSA-N
XLogP2.97
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,3-benzodioxol-5-yl)-1-[(3S)-3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]ethanone
CID 97271823
1,3-benzodioxol-5-yl-[3-[1-(cyclobutylmethyl)imidazol-2-yl]piperidin-1-yl]methanone
CID 72882569
1-[(3S)-3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl]-2-(3-fluoro-4-hydroxyphenyl)ethanone
CID 96575625
1-[(3R)-3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl]-2-(4-ethoxyphenyl)ethanone
CID 96572042
1-[3-[1-(cyclobutylmethyl)imidazol-2-yl]piperidin-1-yl]-2-(4-ethoxyphenyl)ethanone
CID 72894557
3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]propan-1-one
CID 96571291
1-[3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl]-3-[4-(dimethylamino)phenyl]propan-1-one
CID 72903798
1-[(3S)-3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl]-3,3,3-trifluoropropan-1-one
CID 97283837
1-[3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one
CID 70778833
1-[(3S)-3-[1-(cyclobutylmethyl)imidazol-2-yl]piperidin-1-yl]-2-pyridin-2-ylethanone
CID 97269070
2-(4-chlorophenoxy)-1-[(3R)-3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl]ethanone
CID 96581238
(3R)-N-(1,3-benzodioxol-5-yl)-3-(1-ethylimidazol-2-yl)piperidine-1-carboxamide
CID 97143036

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-[(3R)-3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl]ethanone?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-[(3R)-3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl]ethanone (CID 97286189) is 2-(1,3-benzodioxol-5-yl)-1-[(3R)-3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-1-[(3R)-3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-1-[(3R)-3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl]ethanone is O=C(Cc1ccc2c(c1)OCO2)N1CCC[C@@H](c2nccn2CC2CC2)C1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-1-[(3R)-3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl]ethanone?
The InChIKey is UUUITRBFQRILSX-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H25N3O3/c25-20(11-16-5-6-18-19(10-16)27-14-26-18)23-8-1-2-17(13-23)21-22-7-9-24(21)12-15-3-4-15/h5-7,9-10,15,17H,1-4,8,11-14H2/t17-/m1/s1.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-1-[(3R)-3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl]ethanone?
2-(1,3-benzodioxol-5-yl)-1-[(3R)-3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl]ethanone has a molecular weight of 367.45 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-1-[(3R)-3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 97286189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).