3-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-1-methylurea

C18H26N2O3 — CID 124868267

IUPAC3-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-1-methylurea
SMILESCN(C[C@@H]1CCCC[C@H]1O)C(=O)NC[C@H]1Cc2ccccc2O1
InChIInChI=1S/C18H26N2O3/c1-20(12-14-7-2-4-8-16(14)21)18(22)19-11-15-10-13-6-3-5-9-17(13)23-15/h3,5-6,9,14-16,21H,2,4,7-8,10-12H2,1H3,(H,19,22)/t14-,15+,16+/m0/s1
InChIKeyCRPFGXWEVGYYSS-ARFHVFGLSA-N
MW318.42 g/mol
LogP2.18
Rot. Bonds4

About 3-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-1-methylurea

3-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-1-methylurea (PubChem CID 124868267) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is 3-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-1-methylurea.

Molecular Properties

Compound Name3-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-1-methylurea
PubChem CID124868267
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Name3-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-1-methylurea
SMILESCN(C[C@@H]1CCCC[C@H]1O)C(=O)NC[C@H]1Cc2ccccc2O1
InChIInChI=1S/C18H26N2O3/c1-20(12-14-7-2-4-8-16(14)21)18(22)19-11-15-10-13-6-3-5-9-17(13)23-15/h3,5-6,9,14-16,21H,2,4,7-8,10-12H2,1H3,(H,19,22)/t14-,15+,16+/m0/s1
InChIKeyCRPFGXWEVGYYSS-ARFHVFGLSA-N
XLogP2.18
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-1-methylurea with MolForge

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Related Compounds

3-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-[(4-fluorophenyl)methyl]-1-methylurea
CID 52580861
3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-(furan-2-ylmethyl)-1-methylurea
CID 53497871
3-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-[(4-methoxyphenyl)methyl]-1-methylurea
CID 35674467
1-(1,3-benzodioxol-5-ylmethyl)-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-methylurea
CID 51118248
(2R)-2-amino-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-methylbutanamide
CID 79012981
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2,2-diphenylacetamide
CID 71897392
3-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-3-oxopropanoic acid
CID 62229922
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[(1-hydroxycyclopentyl)methyl]urea
CID 111104043
2-amino-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)pentanamide
CID 54896354
2-[[(cyclohexylmethylamino)-(2,3-dihydro-1-benzofuran-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111863229
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-[2-(1-hydroxyethyl)piperidin-1-yl]acetamide
CID 111106984
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)prop-2-enamide
CID 61003696

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-1-methylurea?
The IUPAC name of 3-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-1-methylurea (CID 124868267) is 3-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-1-methylurea.
What is the SMILES notation for 3-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-1-methylurea?
The canonical SMILES for 3-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-1-methylurea is CN(C[C@@H]1CCCC[C@H]1O)C(=O)NC[C@H]1Cc2ccccc2O1.
What is the InChIKey of 3-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-1-methylurea?
The InChIKey is CRPFGXWEVGYYSS-ARFHVFGLSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-20(12-14-7-2-4-8-16(14)21)18(22)19-11-15-10-13-6-3-5-9-17(13)23-15/h3,5-6,9,14-16,21H,2,4,7-8,10-12H2,1H3,(H,19,22)/t14-,15+,16+/m0/s1.
What are the key properties of 3-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-1-methylurea?
3-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-1-methylurea has a molecular weight of 318.42 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-1-methylurea is sourced from PubChem (CID 124868267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).