3-[(3R)-2,3-dihydro-1-benzofuran-3-yl]-1,1-bis[[(2S)-oxolan-2-yl]methyl]urea

C19H26N2O4 — CID 97016848

IUPAC3-[(3R)-2,3-dihydro-1-benzofuran-3-yl]-1,1-bis[[(2S)-oxolan-2-yl]methyl]urea
SMILESO=C(N[C@H]1COc2ccccc21)N(C[C@@H]1CCCO1)C[C@@H]1CCCO1
InChIInChI=1S/C19H26N2O4/c22-19(20-17-13-25-18-8-2-1-7-16(17)18)21(11-14-5-3-9-23-14)12-15-6-4-10-24-15/h1-2,7-8,14-15,17H,3-6,9-13H2,(H,20,22)/t14-,15-,17-/m0/s1
InChIKeyLYAIWYATNRPBAY-ZOBUZTSGSA-N
MW346.43 g/mol
LogP2.49
Rot. Bonds5

About 3-[(3R)-2,3-dihydro-1-benzofuran-3-yl]-1,1-bis[[(2S)-oxolan-2-yl]methyl]urea

3-[(3R)-2,3-dihydro-1-benzofuran-3-yl]-1,1-bis[[(2S)-oxolan-2-yl]methyl]urea (PubChem CID 97016848) has the molecular formula C19H26N2O4 and a molecular weight of 346.43 g/mol. Its IUPAC name is 3-[(3R)-2,3-dihydro-1-benzofuran-3-yl]-1,1-bis[[(2S)-oxolan-2-yl]methyl]urea.

Molecular Properties

Compound Name3-[(3R)-2,3-dihydro-1-benzofuran-3-yl]-1,1-bis[[(2S)-oxolan-2-yl]methyl]urea
PubChem CID97016848
Molecular FormulaC19H26N2O4
Molecular Weight346.43 g/mol
Exact Mass346.19
IUPAC Name3-[(3R)-2,3-dihydro-1-benzofuran-3-yl]-1,1-bis[[(2S)-oxolan-2-yl]methyl]urea
SMILESO=C(N[C@H]1COc2ccccc21)N(C[C@@H]1CCCO1)C[C@@H]1CCCO1
InChIInChI=1S/C19H26N2O4/c22-19(20-17-13-25-18-8-2-1-7-16(17)18)21(11-14-5-3-9-23-14)12-15-6-4-10-24-15/h1-2,7-8,14-15,17H,3-6,9-13H2,(H,20,22)/t14-,15-,17-/m0/s1
InChIKeyLYAIWYATNRPBAY-ZOBUZTSGSA-N
XLogP2.49
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[(3R)-2,3-dihydro-1-benzofuran-3-yl]-1,1-bis[[(2S)-oxolan-2-yl]methyl]urea with MolForge

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Related Compounds

3-[3,4-dihydro-2H-chromene-4-carbonyl(oxolan-2-ylmethyl)amino]propanoic acid
CID 119209810
1-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-[[(2R)-oxolan-2-yl]methyl]urea
CID 94026794
3-[(3R)-2,3-dihydro-1-benzofuran-3-yl]-1-ethyl-1-(2-methylprop-2-enyl)urea
CID 94867438
3-(2,3-dihydro-1-benzofuran-3-yl)-1-ethyl-1-methylurea
CID 115604588
1-[2-(dimethylamino)ethyl]-3-[(1R)-4-fluoro-2,3-dihydro-1H-inden-1-yl]-1-[[(2R)-oxolan-2-yl]methyl]urea
CID 96520148
3-N-methyl-3-N-(oxolan-2-ylmethyl)-3,4-dihydro-2H-chromene-3,4-diamine
CID 61431445
2,3-dihydro-1-benzofuran-3-ylurea
CID 62065035
3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[(2-hydroxyphenyl)methyl]-1-(oxolan-2-ylmethyl)urea
CID 55770012
(3R)-N-[[(2R)-oxolan-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 92662175
1-benzyl-1-(2-hydroxyethyl)-3-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)urea
CID 110913070
3-cyclopropyl-1-ethyl-1-(oxolan-2-ylmethyl)urea
CID 115590775
(2S)-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2-[[(2R)-oxan-2-yl]methoxy]propanamide
CID 98755667

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-2,3-dihydro-1-benzofuran-3-yl]-1,1-bis[[(2S)-oxolan-2-yl]methyl]urea?
The IUPAC name of 3-[(3R)-2,3-dihydro-1-benzofuran-3-yl]-1,1-bis[[(2S)-oxolan-2-yl]methyl]urea (CID 97016848) is 3-[(3R)-2,3-dihydro-1-benzofuran-3-yl]-1,1-bis[[(2S)-oxolan-2-yl]methyl]urea.
What is the SMILES notation for 3-[(3R)-2,3-dihydro-1-benzofuran-3-yl]-1,1-bis[[(2S)-oxolan-2-yl]methyl]urea?
The canonical SMILES for 3-[(3R)-2,3-dihydro-1-benzofuran-3-yl]-1,1-bis[[(2S)-oxolan-2-yl]methyl]urea is O=C(N[C@H]1COc2ccccc21)N(C[C@@H]1CCCO1)C[C@@H]1CCCO1.
What is the InChIKey of 3-[(3R)-2,3-dihydro-1-benzofuran-3-yl]-1,1-bis[[(2S)-oxolan-2-yl]methyl]urea?
The InChIKey is LYAIWYATNRPBAY-ZOBUZTSGSA-N. The full InChI is InChI=1S/C19H26N2O4/c22-19(20-17-13-25-18-8-2-1-7-16(17)18)21(11-14-5-3-9-23-14)12-15-6-4-10-24-15/h1-2,7-8,14-15,17H,3-6,9-13H2,(H,20,22)/t14-,15-,17-/m0/s1.
What are the key properties of 3-[(3R)-2,3-dihydro-1-benzofuran-3-yl]-1,1-bis[[(2S)-oxolan-2-yl]methyl]urea?
3-[(3R)-2,3-dihydro-1-benzofuran-3-yl]-1,1-bis[[(2S)-oxolan-2-yl]methyl]urea has a molecular weight of 346.43 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-2,3-dihydro-1-benzofuran-3-yl]-1,1-bis[[(2S)-oxolan-2-yl]methyl]urea is sourced from PubChem (CID 97016848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).