1-[3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethanone

C21H27N3O2 — CID 72916223

IUPAC1-[3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethanone
SMILESO=C(Cc1ccc(CO)cc1)N1CCCC(c2nccn2CC2CC2)C1
InChIInChI=1S/C21H27N3O2/c25-15-18-7-3-16(4-8-18)12-20(26)23-10-1-2-19(14-23)21-22-9-11-24(21)13-17-5-6-17/h3-4,7-9,11,17,19,25H,1-2,5-6,10,12-15H2
InChIKeyVSANJTIINBRNRM-UHFFFAOYSA-N
MW353.47 g/mol
LogP2.73
Rot. Bonds6

About 1-[3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethanone

1-[3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethanone (PubChem CID 72916223) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 1-[3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethanone
PubChem CID72916223
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name1-[3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethanone
SMILESO=C(Cc1ccc(CO)cc1)N1CCCC(c2nccn2CC2CC2)C1
InChIInChI=1S/C21H27N3O2/c25-15-18-7-3-16(4-8-18)12-20(26)23-10-1-2-19(14-23)21-22-9-11-24(21)13-17-5-6-17/h3-4,7-9,11,17,19,25H,1-2,5-6,10,12-15H2
InChIKeyVSANJTIINBRNRM-UHFFFAOYSA-N
XLogP2.73
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethanone?
The IUPAC name of 1-[3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethanone (CID 72916223) is 1-[3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethanone.
What is the SMILES notation for 1-[3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethanone?
The canonical SMILES for 1-[3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethanone is O=C(Cc1ccc(CO)cc1)N1CCCC(c2nccn2CC2CC2)C1.
What is the InChIKey of 1-[3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethanone?
The InChIKey is VSANJTIINBRNRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2/c25-15-18-7-3-16(4-8-18)12-20(26)23-10-1-2-19(14-23)21-22-9-11-24(21)13-17-5-6-17/h3-4,7-9,11,17,19,25H,1-2,5-6,10,12-15H2.
What are the key properties of 1-[3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethanone?
1-[3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethanone has a molecular weight of 353.47 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethanone is sourced from PubChem (CID 72916223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).