1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-4-phenylimidazolidin-2-one

C23H27N3O3 — CID 138621575

IUPAC1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-4-phenylimidazolidin-2-one
SMILESO=C1NC(c2ccccc2)CN1[C@H]1CCCN(C[C@H]2COc3ccccc3O2)C1
InChIInChI=1S/C23H27N3O3/c27-23-24-20(17-7-2-1-3-8-17)15-26(23)18-9-6-12-25(13-18)14-19-16-28-21-10-4-5-11-22(21)29-19/h1-5,7-8,10-11,18-20H,6,9,12-16H2,(H,24,27)/t18-,19-,20?/m0/s1
InChIKeyBDWMLCZMMGHSMH-NFBCFJMWSA-N
MW393.49 g/mol
LogP3.06
Rot. Bonds4

About 1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-4-phenylimidazolidin-2-one

1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-4-phenylimidazolidin-2-one (PubChem CID 138621575) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is 1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-4-phenylimidazolidin-2-one.

Molecular Properties

Compound Name1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-4-phenylimidazolidin-2-one
PubChem CID138621575
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC Name1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-4-phenylimidazolidin-2-one
SMILESO=C1NC(c2ccccc2)CN1[C@H]1CCCN(C[C@H]2COc3ccccc3O2)C1
InChIInChI=1S/C23H27N3O3/c27-23-24-20(17-7-2-1-3-8-17)15-26(23)18-9-6-12-25(13-18)14-19-16-28-21-10-4-5-11-22(21)29-19/h1-5,7-8,10-11,18-20H,6,9,12-16H2,(H,24,27)/t18-,19-,20?/m0/s1
InChIKeyBDWMLCZMMGHSMH-NFBCFJMWSA-N
XLogP3.06
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-4-phenylimidazolidin-2-one?
The IUPAC name of 1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-4-phenylimidazolidin-2-one (CID 138621575) is 1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-4-phenylimidazolidin-2-one.
What is the SMILES notation for 1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-4-phenylimidazolidin-2-one?
The canonical SMILES for 1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-4-phenylimidazolidin-2-one is O=C1NC(c2ccccc2)CN1[C@H]1CCCN(C[C@H]2COc3ccccc3O2)C1.
What is the InChIKey of 1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-4-phenylimidazolidin-2-one?
The InChIKey is BDWMLCZMMGHSMH-NFBCFJMWSA-N. The full InChI is InChI=1S/C23H27N3O3/c27-23-24-20(17-7-2-1-3-8-17)15-26(23)18-9-6-12-25(13-18)14-19-16-28-21-10-4-5-11-22(21)29-19/h1-5,7-8,10-11,18-20H,6,9,12-16H2,(H,24,27)/t18-,19-,20?/m0/s1.
What are the key properties of 1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-4-phenylimidazolidin-2-one?
1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-4-phenylimidazolidin-2-one has a molecular weight of 393.49 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-4-phenylimidazolidin-2-one is sourced from PubChem (CID 138621575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).