1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[(2S)-1-(furan-2-yl)propan-2-yl]urea

C17H20N2O4 — CID 35684633

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[(2S)-1-(furan-2-yl)propan-2-yl]urea
SMILESC[C@@H](Cc1ccco1)NC(=O)NCc1ccc2c(c1)OCCO2
InChIInChI=1S/C17H20N2O4/c1-12(9-14-3-2-6-21-14)19-17(20)18-11-13-4-5-15-16(10-13)23-8-7-22-15/h2-6,10,12H,7-9,11H2,1H3,(H2,18,19,20)/t12-/m0/s1
InChIKeyFACOAIGURURGQZ-LBPRGKRZSA-N
MW316.36 g/mol
LogP2.48
Rot. Bonds5

About 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[(2S)-1-(furan-2-yl)propan-2-yl]urea

1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[(2S)-1-(furan-2-yl)propan-2-yl]urea (PubChem CID 35684633) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[(2S)-1-(furan-2-yl)propan-2-yl]urea.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[(2S)-1-(furan-2-yl)propan-2-yl]urea
PubChem CID35684633
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[(2S)-1-(furan-2-yl)propan-2-yl]urea
SMILESC[C@@H](Cc1ccco1)NC(=O)NCc1ccc2c(c1)OCCO2
InChIInChI=1S/C17H20N2O4/c1-12(9-14-3-2-6-21-14)19-17(20)18-11-13-4-5-15-16(10-13)23-8-7-22-15/h2-6,10,12H,7-9,11H2,1H3,(H2,18,19,20)/t12-/m0/s1
InChIKeyFACOAIGURURGQZ-LBPRGKRZSA-N
XLogP2.48
TPSA72.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[(2S)-1-(furan-2-yl)propan-2-yl]urea
CID 51939772
1-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[(2R)-1-(furan-2-yl)propan-2-yl]urea
CID 51939771
1-[[6-(dimethylamino)-3-pyridinyl]methyl]-3-[(2S)-1-(furan-2-yl)propan-2-yl]urea
CID 94029340
1-[(2R)-1-(furan-2-yl)propan-2-yl]-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]urea
CID 94030410
(2R)-N-[(2R)-butan-2-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylcarbamoylamino)propanamide
CID 95164698
1-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-4-(furan-2-yl)butan-2-yl]thiourea
CID 9234168
(2R)-2-(1,3-benzodioxol-5-ylmethylcarbamoylamino)propanoic acid
CID 908999
1-[1-(furan-2-yl)propan-2-yl]-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]urea
CID 55747068
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(methylamino)propanamide
CID 55096613
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl] furan-2-carboxylate
CID 1470008
1-butan-2-yl-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]urea
CID 47216305
N-(1,3-benzodioxol-5-ylmethylcarbamoyl)furan-2-carboxamide
CID 110866090

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[(2S)-1-(furan-2-yl)propan-2-yl]urea?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[(2S)-1-(furan-2-yl)propan-2-yl]urea (CID 35684633) is 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[(2S)-1-(furan-2-yl)propan-2-yl]urea.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[(2S)-1-(furan-2-yl)propan-2-yl]urea?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[(2S)-1-(furan-2-yl)propan-2-yl]urea is C[C@@H](Cc1ccco1)NC(=O)NCc1ccc2c(c1)OCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[(2S)-1-(furan-2-yl)propan-2-yl]urea?
The InChIKey is FACOAIGURURGQZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-12(9-14-3-2-6-21-14)19-17(20)18-11-13-4-5-15-16(10-13)23-8-7-22-15/h2-6,10,12H,7-9,11H2,1H3,(H2,18,19,20)/t12-/m0/s1.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[(2S)-1-(furan-2-yl)propan-2-yl]urea?
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[(2S)-1-(furan-2-yl)propan-2-yl]urea has a molecular weight of 316.36 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[(2S)-1-(furan-2-yl)propan-2-yl]urea is sourced from PubChem (CID 35684633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).