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

C16H22N2O4 — CID 29024878

IUPAC1-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[[(2S)-oxolan-2-yl]methyl]urea
SMILESC[C@H](NC(=O)NC[C@@H]1CCCO1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H22N2O4/c1-11(18-16(19)17-10-13-3-2-6-20-13)12-4-5-14-15(9-12)22-8-7-21-14/h4-5,9,11,13H,2-3,6-8,10H2,1H3,(H2,17,18,19)/t11-,13-/m0/s1
InChIKeyJDMPINHQMCQJIE-AAEUAGOBSA-N
MW306.36 g/mol
LogP2.00
Rot. Bonds4

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

1-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[[(2S)-oxolan-2-yl]methyl]urea (PubChem CID 29024878) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is 1-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[[(2S)-oxolan-2-yl]methyl]urea.

Molecular Properties

Compound Name1-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[[(2S)-oxolan-2-yl]methyl]urea
PubChem CID29024878
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Name1-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[[(2S)-oxolan-2-yl]methyl]urea
SMILESC[C@H](NC(=O)NC[C@@H]1CCCO1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H22N2O4/c1-11(18-16(19)17-10-13-3-2-6-20-13)12-4-5-14-15(9-12)22-8-7-21-14/h4-5,9,11,13H,2-3,6-8,10H2,1H3,(H2,17,18,19)/t11-,13-/m0/s1
InChIKeyJDMPINHQMCQJIE-AAEUAGOBSA-N
XLogP2.00
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[[(2S)-oxolan-2-yl]methyl]urea with MolForge

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Related Compounds

N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(oxolan-2-ylmethylamino)acetamide;hydrochloride
CID 119699856
1-(cyclohex-3-en-1-ylmethyl)-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]urea
CID 60591630
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[(2R)-oxolan-2-yl]methyl]urea
CID 27474064
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-[1-(4-propan-2-ylphenyl)ethyl]urea
CID 55473711
1-[(1R)-1-(5-methylfuran-2-yl)ethyl]-3-[[(2S)-oxolan-2-yl]methyl]urea
CID 94026796
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[[(2R)-oxolan-2-yl]methyl]urea
CID 94177635
1-[1-(4-chlorophenyl)propyl]-3-(oxolan-2-ylmethyl)urea
CID 17182016
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[2-(2-methylphenyl)ethyl]urea
CID 18129431
N'-[(1S)-1-(4-fluorophenyl)ethyl]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 30405119
N'-[(1S)-1-(4-fluorophenyl)ethyl]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
CID 30405125
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(4-methylcyclohexyl)urea
CID 75833131

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[[(2S)-oxolan-2-yl]methyl]urea?
The IUPAC name of 1-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[[(2S)-oxolan-2-yl]methyl]urea (CID 29024878) is 1-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[[(2S)-oxolan-2-yl]methyl]urea.
What is the SMILES notation for 1-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[[(2S)-oxolan-2-yl]methyl]urea?
The canonical SMILES for 1-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[[(2S)-oxolan-2-yl]methyl]urea is C[C@H](NC(=O)NC[C@@H]1CCCO1)c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[[(2S)-oxolan-2-yl]methyl]urea?
The InChIKey is JDMPINHQMCQJIE-AAEUAGOBSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-11(18-16(19)17-10-13-3-2-6-20-13)12-4-5-14-15(9-12)22-8-7-21-14/h4-5,9,11,13H,2-3,6-8,10H2,1H3,(H2,17,18,19)/t11-,13-/m0/s1.
What are the key properties of 1-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[[(2S)-oxolan-2-yl]methyl]urea?
1-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[[(2S)-oxolan-2-yl]methyl]urea has a molecular weight of 306.36 g/mol, XLogP of 2.00, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[[(2S)-oxolan-2-yl]methyl]urea is sourced from PubChem (CID 29024878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).