1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methyl-3-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]urea

C17H24N2O4 — CID 94021444

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methyl-3-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]urea
SMILESC[C@H](NC(=O)N(C)Cc1ccc2c(c1)OCCO2)[C@H]1CCCO1
InChIInChI=1S/C17H24N2O4/c1-12(14-4-3-7-21-14)18-17(20)19(2)11-13-5-6-15-16(10-13)23-9-8-22-15/h5-6,10,12,14H,3-4,7-9,11H2,1-2H3,(H,18,20)/t12-,14+/m0/s1
InChIKeyXPJIITYFEKWMIS-GXTWGEPZSA-N
MW320.39 g/mol
LogP2.17
Rot. Bonds4

About 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methyl-3-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]urea

1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methyl-3-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]urea (PubChem CID 94021444) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methyl-3-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]urea.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methyl-3-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]urea
PubChem CID94021444
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methyl-3-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]urea
SMILESC[C@H](NC(=O)N(C)Cc1ccc2c(c1)OCCO2)[C@H]1CCCO1
InChIInChI=1S/C17H24N2O4/c1-12(14-4-3-7-21-14)18-17(20)19(2)11-13-5-6-15-16(10-13)23-9-8-22-15/h5-6,10,12,14H,3-4,7-9,11H2,1-2H3,(H,18,20)/t12-,14+/m0/s1
InChIKeyXPJIITYFEKWMIS-GXTWGEPZSA-N
XLogP2.17
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methyl-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]urea
CID 94021442
1-[(4-chlorophenyl)methyl]-1-methyl-3-[1-(oxolan-2-yl)ethyl]urea
CID 134006670
1-methyl-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]-1-(pyridin-4-ylmethyl)urea
CID 95643433
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methyl-3-(2-methylpropyl)urea
CID 47128112
1-(1-benzothiophen-3-ylmethyl)-1-methyl-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]urea
CID 94120382
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-2-[[(2R)-oxan-2-yl]methoxy]propanamide
CID 95271481
3-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methylurea
CID 55472355
1-ethyl-1-[(3-fluorophenyl)methyl]-3-[1-(oxolan-2-yl)ethyl]urea
CID 134006700
3-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-3-oxopropanoic acid
CID 62232596
3-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-[(4-ethylphenyl)methyl]-1-methylurea
CID 41215173
1-[(4-bromophenyl)methyl]-3-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1-methylurea
CID 60542876
N-[1-(oxolan-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 42955258

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methyl-3-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]urea?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methyl-3-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]urea (CID 94021444) is 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methyl-3-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]urea.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methyl-3-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]urea?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methyl-3-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]urea is C[C@H](NC(=O)N(C)Cc1ccc2c(c1)OCCO2)[C@H]1CCCO1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methyl-3-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]urea?
The InChIKey is XPJIITYFEKWMIS-GXTWGEPZSA-N. The full InChI is InChI=1S/C17H24N2O4/c1-12(14-4-3-7-21-14)18-17(20)19(2)11-13-5-6-15-16(10-13)23-9-8-22-15/h5-6,10,12,14H,3-4,7-9,11H2,1-2H3,(H,18,20)/t12-,14+/m0/s1.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methyl-3-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]urea?
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methyl-3-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]urea has a molecular weight of 320.39 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 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)-1-methyl-3-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]urea is sourced from PubChem (CID 94021444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).