1-[1-[(2S,3R)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperidin-4-yl]imidazolidin-2-one

C18H23N3O4 — CID 94628020

IUPAC1-[1-[(2S,3R)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperidin-4-yl]imidazolidin-2-one
SMILESC[C@@H]1Oc2ccccc2O[C@H]1C(=O)N1CCC(N2CCNC2=O)CC1
InChIInChI=1S/C18H23N3O4/c1-12-16(25-15-5-3-2-4-14(15)24-12)17(22)20-9-6-13(7-10-20)21-11-8-19-18(21)23/h2-5,12-13,16H,6-11H2,1H3,(H,19,23)/t12-,16+/m0/s1
InChIKeyMMUKNIDYBYGOCG-BLLLJJGKSA-N
MW345.40 g/mol
LogP1.23
Rot. Bonds2

About 1-[1-[(2S,3R)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperidin-4-yl]imidazolidin-2-one

1-[1-[(2S,3R)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperidin-4-yl]imidazolidin-2-one (PubChem CID 94628020) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is 1-[1-[(2S,3R)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperidin-4-yl]imidazolidin-2-one.

Molecular Properties

Compound Name1-[1-[(2S,3R)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperidin-4-yl]imidazolidin-2-one
PubChem CID94628020
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC Name1-[1-[(2S,3R)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperidin-4-yl]imidazolidin-2-one
SMILESC[C@@H]1Oc2ccccc2O[C@H]1C(=O)N1CCC(N2CCNC2=O)CC1
InChIInChI=1S/C18H23N3O4/c1-12-16(25-15-5-3-2-4-14(15)24-12)17(22)20-9-6-13(7-10-20)21-11-8-19-18(21)23/h2-5,12-13,16H,6-11H2,1H3,(H,19,23)/t12-,16+/m0/s1
InChIKeyMMUKNIDYBYGOCG-BLLLJJGKSA-N
XLogP1.23
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2S,3R)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-2-one
CID 35795598
N-[1-[(2S,3R)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperidin-4-yl]acetamide
CID 94351144
azepan-1-yl-[(2R,3S)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
CID 94061458
azepan-1-yl-[(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
CID 94061459
(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-(3-methylpiperazin-1-yl)methanone
CID 119577529
[(2R,3S)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)piperidin-1-yl]methanone
CID 129357320
[(2R,3R)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)piperidin-1-yl]methanone
CID 129357319
[3-(2-hydroxyethyl)pyrrolidin-1-yl]-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methanone
CID 115775377
[(2S,3R)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]-[(3R)-3-pyrazol-1-ylpiperidin-1-yl]methanone
CID 100840144
[4-(4-hydroxyphenyl)piperazin-1-yl]-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methanone
CID 75402421
[4-(3-aminopropoxy)piperidin-1-yl]-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methanone
CID 119662439
5-methyl-3-[[1-(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-4-yl]methyl]pyrimidin-4-one
CID 126940594

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2S,3R)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperidin-4-yl]imidazolidin-2-one?
The IUPAC name of 1-[1-[(2S,3R)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperidin-4-yl]imidazolidin-2-one (CID 94628020) is 1-[1-[(2S,3R)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperidin-4-yl]imidazolidin-2-one.
What is the SMILES notation for 1-[1-[(2S,3R)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperidin-4-yl]imidazolidin-2-one?
The canonical SMILES for 1-[1-[(2S,3R)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperidin-4-yl]imidazolidin-2-one is C[C@@H]1Oc2ccccc2O[C@H]1C(=O)N1CCC(N2CCNC2=O)CC1.
What is the InChIKey of 1-[1-[(2S,3R)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperidin-4-yl]imidazolidin-2-one?
The InChIKey is MMUKNIDYBYGOCG-BLLLJJGKSA-N. The full InChI is InChI=1S/C18H23N3O4/c1-12-16(25-15-5-3-2-4-14(15)24-12)17(22)20-9-6-13(7-10-20)21-11-8-19-18(21)23/h2-5,12-13,16H,6-11H2,1H3,(H,19,23)/t12-,16+/m0/s1.
What are the key properties of 1-[1-[(2S,3R)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperidin-4-yl]imidazolidin-2-one?
1-[1-[(2S,3R)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperidin-4-yl]imidazolidin-2-one has a molecular weight of 345.40 g/mol, XLogP of 1.23, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2S,3R)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperidin-4-yl]imidazolidin-2-one is sourced from PubChem (CID 94628020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).