2-(1,3-benzodioxol-5-yl)-1-[(3S)-3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]ethanone

C20H25N3O4 — CID 97271823

IUPAC2-(1,3-benzodioxol-5-yl)-1-[(3S)-3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]ethanone
SMILESCOCCn1ccnc1[C@H]1CCCN(C(=O)Cc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C20H25N3O4/c1-25-10-9-22-8-6-21-20(22)16-3-2-7-23(13-16)19(24)12-15-4-5-17-18(11-15)27-14-26-17/h4-6,8,11,16H,2-3,7,9-10,12-14H2,1H3/t16-/m0/s1
InChIKeyRJRJYTFFJPZWRV-INIZCTEOSA-N
MW371.44 g/mol
LogP2.21
Rot. Bonds6

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

2-(1,3-benzodioxol-5-yl)-1-[(3S)-3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]ethanone (PubChem CID 97271823) has the molecular formula C20H25N3O4 and a molecular weight of 371.44 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-1-[(3S)-3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-1-[(3S)-3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]ethanone
PubChem CID97271823
Molecular FormulaC20H25N3O4
Molecular Weight371.44 g/mol
Exact Mass371.18
IUPAC Name2-(1,3-benzodioxol-5-yl)-1-[(3S)-3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]ethanone
SMILESCOCCn1ccnc1[C@H]1CCCN(C(=O)Cc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C20H25N3O4/c1-25-10-9-22-8-6-21-20(22)16-3-2-7-23(13-16)19(24)12-15-4-5-17-18(11-15)27-14-26-17/h4-6,8,11,16H,2-3,7,9-10,12-14H2,1H3/t16-/m0/s1
InChIKeyRJRJYTFFJPZWRV-INIZCTEOSA-N
XLogP2.21
TPSA65.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1,3-benzodioxol-5-yl)-1-[(3R)-3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl]ethanone
CID 97286189
1-[(3S)-3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]-2-pyridin-4-ylethanone
CID 97131606
2-(1,3-benzodioxol-5-yl)-1-[(3R)-3-(3-methoxypyrazin-2-yl)oxypiperidin-1-yl]ethanone
CID 100654984
2-(1,3-benzodioxol-5-yl)-1-[3-(1-methylpyrazol-4-yl)piperidin-1-yl]ethanone
CID 134161641
1-[(3S)-3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 97138196
2-(3-fluoro-4-hydroxyphenyl)-1-[4-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]ethanone
CID 70715056
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3R)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
CID 94178064
1-[3-(1-butylimidazol-2-yl)piperidin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethanone
CID 72933365
(3R)-N-(1,3-benzodioxol-5-yl)-3-(1-ethylimidazol-2-yl)piperidine-1-carboxamide
CID 97143036
N-(1,3-benzodioxol-5-yl)-3-(1-ethylimidazol-2-yl)piperidine-1-carboxamide
CID 70765081
2-(1,3-benzodioxol-5-yl)-1-[(3S)-3-(5-methyl-1,3-thiazol-2-yl)piperidin-1-yl]ethanone
CID 124886210
1-[3-[1-[3-(dimethylamino)propyl]imidazol-2-yl]piperidin-1-yl]-2-(4-fluorophenyl)ethanone
CID 72921411

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-[(3S)-3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]ethanone?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-[(3S)-3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]ethanone (CID 97271823) is 2-(1,3-benzodioxol-5-yl)-1-[(3S)-3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-1-[(3S)-3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-1-[(3S)-3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]ethanone is COCCn1ccnc1[C@H]1CCCN(C(=O)Cc2ccc3c(c2)OCO3)C1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-1-[(3S)-3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]ethanone?
The InChIKey is RJRJYTFFJPZWRV-INIZCTEOSA-N. The full InChI is InChI=1S/C20H25N3O4/c1-25-10-9-22-8-6-21-20(22)16-3-2-7-23(13-16)19(24)12-15-4-5-17-18(11-15)27-14-26-17/h4-6,8,11,16H,2-3,7,9-10,12-14H2,1H3/t16-/m0/s1.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-1-[(3S)-3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]ethanone?
2-(1,3-benzodioxol-5-yl)-1-[(3S)-3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]ethanone has a molecular weight of 371.44 g/mol, XLogP of 2.21, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-1-[(3S)-3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 97271823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).