1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-3-(2-phenylethyl)urea

C24H31N3O4 — CID 25262258

IUPAC1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-3-(2-phenylethyl)urea
SMILESO=C(NCCc1ccccc1)NC(CN1CCCC1)C(O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C24H31N3O4/c28-23(19-8-9-21-22(16-19)31-15-14-30-21)20(17-27-12-4-5-13-27)26-24(29)25-11-10-18-6-2-1-3-7-18/h1-3,6-9,16,20,23,28H,4-5,10-15,17H2,(H2,25,26,29)
InChIKeyPFPBHIDQBDVXOQ-UHFFFAOYSA-N
MW425.53 g/mol
LogP2.50
Rot. Bonds8

About 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-3-(2-phenylethyl)urea

1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-3-(2-phenylethyl)urea (PubChem CID 25262258) has the molecular formula C24H31N3O4 and a molecular weight of 425.53 g/mol. Its IUPAC name is 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-3-(2-phenylethyl)urea.

Molecular Properties

Compound Name1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-3-(2-phenylethyl)urea
PubChem CID25262258
Molecular FormulaC24H31N3O4
Molecular Weight425.53 g/mol
Exact Mass425.23
IUPAC Name1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-3-(2-phenylethyl)urea
SMILESO=C(NCCc1ccccc1)NC(CN1CCCC1)C(O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C24H31N3O4/c28-23(19-8-9-21-22(16-19)31-15-14-30-21)20(17-27-12-4-5-13-27)26-24(29)25-11-10-18-6-2-1-3-7-18/h1-3,6-9,16,20,23,28H,4-5,10-15,17H2,(H2,25,26,29)
InChIKeyPFPBHIDQBDVXOQ-UHFFFAOYSA-N
XLogP2.50
TPSA83.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(4-chlorophenyl)methyl]-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]urea
CID 46194691
[(1R)-2-(benzylcarbamoylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropyl] acetate
CID 129295825
N-[(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-(3-phenoxyphenyl)acetamide
CID 67302811
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-4-phenylbenzamide
CID 74389872
2-(benzylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-1-ol;ethane;methanol
CID 145298385
(2R)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-phenylcyclopropane-1-carboxamide
CID 71549354
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-5-oxo-5-phenylpentanamide
CID 25262253
(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]-3-pyrrolidin-1-ylpropan-1-ol
CID 164791358
N-[(1S,2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]nonanamide
CID 59280122
N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-4-(trifluoromethyl)cyclohexane-1-carboxamide
CID 59530965
2-[4-(3-chlorophenyl)phenyl]-N-[(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]acetamide
CID 71128649
2-[4-(3-chlorophenyl)phenyl]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]acetamide
CID 46195977

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-3-(2-phenylethyl)urea?
The IUPAC name of 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-3-(2-phenylethyl)urea (CID 25262258) is 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-3-(2-phenylethyl)urea.
What is the SMILES notation for 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-3-(2-phenylethyl)urea?
The canonical SMILES for 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-3-(2-phenylethyl)urea is O=C(NCCc1ccccc1)NC(CN1CCCC1)C(O)c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-3-(2-phenylethyl)urea?
The InChIKey is PFPBHIDQBDVXOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O4/c28-23(19-8-9-21-22(16-19)31-15-14-30-21)20(17-27-12-4-5-13-27)26-24(29)25-11-10-18-6-2-1-3-7-18/h1-3,6-9,16,20,23,28H,4-5,10-15,17H2,(H2,25,26,29).
What are the key properties of 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-3-(2-phenylethyl)urea?
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-3-(2-phenylethyl)urea has a molecular weight of 425.53 g/mol, XLogP of 2.50, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-3-(2-phenylethyl)urea is sourced from PubChem (CID 25262258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).