1-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-3-[[(3S)-oxolan-3-yl]methyl]urea

C18H26N2O4 — CID 95134271

IUPAC1-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-3-[[(3S)-oxolan-3-yl]methyl]urea
SMILESCCOc1cc2c(cc1CNC(=O)NC[C@@H]1CCOC1)O[C@H](C)C2
InChIInChI=1S/C18H26N2O4/c1-3-23-16-7-14-6-12(2)24-17(14)8-15(16)10-20-18(21)19-9-13-4-5-22-11-13/h7-8,12-13H,3-6,9-11H2,1-2H3,(H2,19,20,21)/t12-,13+/m1/s1
InChIKeyDXJRNGLROVMKCC-OLZOCXBDSA-N
MW334.42 g/mol
LogP2.24
Rot. Bonds6

About 1-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-3-[[(3S)-oxolan-3-yl]methyl]urea

1-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-3-[[(3S)-oxolan-3-yl]methyl]urea (PubChem CID 95134271) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is 1-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-3-[[(3S)-oxolan-3-yl]methyl]urea.

Molecular Properties

Compound Name1-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-3-[[(3S)-oxolan-3-yl]methyl]urea
PubChem CID95134271
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Name1-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-3-[[(3S)-oxolan-3-yl]methyl]urea
SMILESCCOc1cc2c(cc1CNC(=O)NC[C@@H]1CCOC1)O[C@H](C)C2
InChIInChI=1S/C18H26N2O4/c1-3-23-16-7-14-6-12(2)24-17(14)8-15(16)10-20-18(21)19-9-13-4-5-22-11-13/h7-8,12-13H,3-6,9-11H2,1-2H3,(H2,19,20,21)/t12-,13+/m1/s1
InChIKeyDXJRNGLROVMKCC-OLZOCXBDSA-N
XLogP2.24
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-3-[[(3R)-oxolan-3-yl]methyl]urea
CID 95134273
N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]cyclopropanecarboxamide
CID 8934556
N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]cyclopropanecarboxamide
CID 8934557
1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111645638
(2R)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-2-methylbutanamide
CID 51646726
(2R)-N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-2-methylbutanamide
CID 51646725
1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-[2-(4-fluorophenyl)ethyl]urea
CID 17391767
(2S)-2-amino-N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]propanamide
CID 119272698
N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methyl-3-(methylamino)propanamide
CID 119692331
N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-(4-methoxyphenoxy)acetamide
CID 18118380
N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-2-[(5R,7R)-3-hydroxy-1-adamantyl]acetamide
CID 98129447
1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111642358

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-3-[[(3S)-oxolan-3-yl]methyl]urea?
The IUPAC name of 1-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-3-[[(3S)-oxolan-3-yl]methyl]urea (CID 95134271) is 1-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-3-[[(3S)-oxolan-3-yl]methyl]urea.
What is the SMILES notation for 1-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-3-[[(3S)-oxolan-3-yl]methyl]urea?
The canonical SMILES for 1-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-3-[[(3S)-oxolan-3-yl]methyl]urea is CCOc1cc2c(cc1CNC(=O)NC[C@@H]1CCOC1)O[C@H](C)C2.
What is the InChIKey of 1-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-3-[[(3S)-oxolan-3-yl]methyl]urea?
The InChIKey is DXJRNGLROVMKCC-OLZOCXBDSA-N. The full InChI is InChI=1S/C18H26N2O4/c1-3-23-16-7-14-6-12(2)24-17(14)8-15(16)10-20-18(21)19-9-13-4-5-22-11-13/h7-8,12-13H,3-6,9-11H2,1-2H3,(H2,19,20,21)/t12-,13+/m1/s1.
What are the key properties of 1-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-3-[[(3S)-oxolan-3-yl]methyl]urea?
1-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-3-[[(3S)-oxolan-3-yl]methyl]urea has a molecular weight of 334.42 g/mol, XLogP of 2.24, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-3-[[(3S)-oxolan-3-yl]methyl]urea is sourced from PubChem (CID 95134271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).