1-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[(3R)-5-oxo-1-propan-2-ylpyrrolidin-3-yl]urea

C18H25N3O4 — CID 95774874

IUPAC1-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[(3R)-5-oxo-1-propan-2-ylpyrrolidin-3-yl]urea
SMILESCC(C)N1C[C@H](NC(=O)N[C@H](C)c2ccc3c(c2)OCCO3)CC1=O
InChIInChI=1S/C18H25N3O4/c1-11(2)21-10-14(9-17(21)22)20-18(23)19-12(3)13-4-5-15-16(8-13)25-7-6-24-15/h4-5,8,11-12,14H,6-7,9-10H2,1-3H3,(H2,19,20,23)/t12-,14-/m1/s1
InChIKeyPRYYPHOEVYJEGB-TZMCWYRMSA-N
MW347.42 g/mol
LogP1.83
Rot. Bonds4

About 1-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[(3R)-5-oxo-1-propan-2-ylpyrrolidin-3-yl]urea

1-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[(3R)-5-oxo-1-propan-2-ylpyrrolidin-3-yl]urea (PubChem CID 95774874) has the molecular formula C18H25N3O4 and a molecular weight of 347.42 g/mol. Its IUPAC name is 1-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[(3R)-5-oxo-1-propan-2-ylpyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[(3R)-5-oxo-1-propan-2-ylpyrrolidin-3-yl]urea
PubChem CID95774874
Molecular FormulaC18H25N3O4
Molecular Weight347.42 g/mol
Exact Mass347.18
IUPAC Name1-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[(3R)-5-oxo-1-propan-2-ylpyrrolidin-3-yl]urea
SMILESCC(C)N1C[C@H](NC(=O)N[C@H](C)c2ccc3c(c2)OCCO3)CC1=O
InChIInChI=1S/C18H25N3O4/c1-11(2)21-10-14(9-17(21)22)20-18(23)19-12(3)13-4-5-15-16(8-13)25-7-6-24-15/h4-5,8,11-12,14H,6-7,9-10H2,1-3H3,(H2,19,20,23)/t12-,14-/m1/s1
InChIKeyPRYYPHOEVYJEGB-TZMCWYRMSA-N
XLogP1.83
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[(3R)-5-oxo-1-propan-2-ylpyrrolidin-3-yl]urea with MolForge

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Related Compounds

1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(4-methylcyclohexyl)urea
CID 75833131
1-(1,3-benzodioxol-5-yl)-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea
CID 108876996
1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-cyclopropylurea
CID 47139460
1-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[(3S)-1,1-dioxothiolan-3-yl]urea
CID 94017297
1-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-[(3R)-1-methylpiperidin-3-yl]urea
CID 94439969
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[1-(4-propan-2-ylphenyl)ethyl]urea
CID 55473711
1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-cyclohexylurea
CID 6466690
1-butan-2-yl-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]urea
CID 18572732
(E)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]but-2-enamide
CID 97170611
1-benzhydryl-3-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]urea
CID 41128700
1-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-propylurea
CID 29024804
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(4-methylphenyl)urea
CID 17182096

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[(3R)-5-oxo-1-propan-2-ylpyrrolidin-3-yl]urea?
The IUPAC name of 1-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[(3R)-5-oxo-1-propan-2-ylpyrrolidin-3-yl]urea (CID 95774874) is 1-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[(3R)-5-oxo-1-propan-2-ylpyrrolidin-3-yl]urea.
What is the SMILES notation for 1-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[(3R)-5-oxo-1-propan-2-ylpyrrolidin-3-yl]urea?
The canonical SMILES for 1-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[(3R)-5-oxo-1-propan-2-ylpyrrolidin-3-yl]urea is CC(C)N1C[C@H](NC(=O)N[C@H](C)c2ccc3c(c2)OCCO3)CC1=O.
What is the InChIKey of 1-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[(3R)-5-oxo-1-propan-2-ylpyrrolidin-3-yl]urea?
The InChIKey is PRYYPHOEVYJEGB-TZMCWYRMSA-N. The full InChI is InChI=1S/C18H25N3O4/c1-11(2)21-10-14(9-17(21)22)20-18(23)19-12(3)13-4-5-15-16(8-13)25-7-6-24-15/h4-5,8,11-12,14H,6-7,9-10H2,1-3H3,(H2,19,20,23)/t12-,14-/m1/s1.
What are the key properties of 1-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[(3R)-5-oxo-1-propan-2-ylpyrrolidin-3-yl]urea?
1-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[(3R)-5-oxo-1-propan-2-ylpyrrolidin-3-yl]urea has a molecular weight of 347.42 g/mol, XLogP of 1.83, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[(3R)-5-oxo-1-propan-2-ylpyrrolidin-3-yl]urea is sourced from PubChem (CID 95774874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).